From 062c1a04fcc129f2ba61edaac2f7b35e07e11e81 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 Aug 2018 14:42:01 -0600
Subject: [PATCH 001/311] Commit JT 081418 - initial commit pppm_spin branch -
 copied short_range spin files (src/SPIN) - copied/renamed Stan's file (from
 pppm_dipole branch)

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

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

From e1ab38439b9eae0ced06b796613f0e2b17f1fe1c Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 Aug 2018 17:09:44 -0600
Subject: [PATCH 002/311] Commit2 JT 081418 - converted pppm_dipole toward spin
 quantities - need to check if can handle ferrimagnets

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

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

From 5e287033f79e8662a18767239b4c8d2b6eac7308 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 16 Aug 2018 10:13:18 -0600
Subject: [PATCH 003/311] Commit1 JT 081618 - converted pppm_spin for long
 range spin-spin interactions - modified kspace, pair,and pair_hybrid to add
 spinflag

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

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

From 8d79db03d38061cf18c12954472ba64a79aa12ad Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 21 Aug 2018 13:47:38 -0600
Subject: [PATCH 004/311] Commit1 JT 082118 - created pppm_dipole_spin.h/cpp
 (child-class of pppm_dipole) - improved pair_spin_long.h/cpp - created
 documentation for pair_spin_long - new 3xN fm_long vector in atom_vec_spin
 (with associated comm)

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

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

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

From cf1d421e10cf384098210c32cf3ea2374baf55e9 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 23 Aug 2018 15:18:30 -0600
Subject: [PATCH 005/311] Commit JT 082318 - corrected memory errors in
 pppm_dipole and pppm_dipole_spin - created fm_long in atom_vec_spin - fm_long
 added to fm in initial_integrate (in ComputeInteractionsSpin)

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

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

From 16911adcea92142dc01a550a733499fc1efea7b2 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 30 Aug 2018 07:33:25 -0600
Subject: [PATCH 006/311] Commit1 JT 083018 - started to work on ewald_dipole
 (not yet triclinic) - compiles and runs (no memory issue) - check the energy
 accuracy

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

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

From e6b5112ddc80ed86a97ed05176aae2b01ccb9e8b Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Thu, 13 Sep 2018 14:36:54 -0600
Subject: [PATCH 007/311] Fix issues in ewald_dipole

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

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

From a76457ef22d0864b78dc4b48f1c249a3fd153a47 Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Fri, 14 Sep 2018 13:05:48 -0600
Subject: [PATCH 008/311] Fix bug in ewald_dipole structure factor

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

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

From 82a5346ab1f1ddfa8ad114a7dceff47d0cdbe0ee Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 14 Sep 2018 15:09:59 -0600
Subject: [PATCH 009/311] Commit JT 091418 - created pair_spin_long_qsymp -
 modified ewald_dipole

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

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

From b9e33e631f81fac627b09fefcb0e285b1148668c Mon Sep 17 00:00:00 2001
From: "Stan Gerald Moore (stamoor)" <stanmoore1@gmail.com>
Date: Sat, 15 Sep 2018 13:34:24 -0600
Subject: [PATCH 010/311] Fix bug in ewald_dipole forces

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

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

From cce9fe4a34b39e81ec17e863bd9b42e3248edbb5 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 21 Sep 2018 09:55:41 -0600
Subject: [PATCH 011/311] Commit2 JT 092118 - created pair_spin_dipolar_cut -
 real-space short-range calc of the spin dipolar interaction - run and check
 valgrind ok

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

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

From 53a779067ee59366eb96fddfd2c37e0471c0c4bf Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 24 Sep 2018 10:59:17 -0600
Subject: [PATCH 012/311] Commit JT 092418 - ewald_dipole_spin added - accuracy
 problem (with eval of gewald and Newton solver)

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

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

From 6b4303c405b9fa0f39eb69fcd8a1b53e66936618 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 24 Sep 2018 16:40:59 -0600
Subject: [PATCH 013/311] Commit2 JT 092418 - initialized g_ewald before Newton
 solver - mu2 is now adim in ewald_dipole_spin

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

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

From 19aaf294e560e1a0b70699428736e0ef3f003fab Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 27 Sep 2018 10:46:52 -0600
Subject: [PATCH 014/311] Commit JT 092718 - renamed pair/spin/long functions -
 started to work on debugging ewald_dipole (force errors)

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

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

From a745a0aed0846b8deccad6bdeadb263594f06555 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 3 Oct 2018 10:23:58 -0600
Subject: [PATCH 015/311] Commit JT 100318 - correction forces ewald_dipole -
 correction mag. dipolar energy

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

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

From d5fe8857cc75dd1c140883f7005c9f669c084a82 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 5 Oct 2018 14:01:29 -0600
Subject: [PATCH 016/311] Commit JT 100518 - correction torque ewald_dipole -
 idem ewald_dipole_spin to check

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

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

From 9727fdc47305b9ce29ec099a6a1d138892e38898 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Thu, 8 Nov 2018 16:17:43 -0700
Subject: [PATCH 017/311] Commit JT 110818 - correct bug (match ewald/disp
 results for vir) - started correct mag. part

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

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

From d66a1ac054222c06cb95285f364127e6bb9ee815 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 13 Nov 2018 17:03:32 -0700
Subject: [PATCH 018/311] Commit JT 111318 - corrections pair/spin/dipolar/long

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

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

From ddd5e61254d0f2b263ae0fe2bd30ab77470d66e8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 14 Nov 2018 09:46:16 -0700
Subject: [PATCH 019/311] Commit JT 111418 - removed muk table (size kmax3d,
 mem fault)

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

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

From c59b3439c682430e063270b42fa58b51e2ec167d Mon Sep 17 00:00:00 2001
From: Cyril Falvo <cfalvo@liphy-psm-cfmb.u-ga.fr>
Date: Tue, 3 Jul 2018 16:07:15 +0200
Subject: [PATCH 020/311] changes the values of some parameters in REBO in
 accordance to the original Brenner paper

---
 potentials/CH.rebo         | 37595 +++++++++++++++++++++++++++++++++++
 src/MANYBODY/pair_rebo.cpp |   264 +-
 src/MANYBODY/pair_rebo.h   |     1 +
 3 files changed, 37855 insertions(+), 5 deletions(-)
 create mode 100644 potentials/CH.rebo

diff --git a/potentials/CH.rebo b/potentials/CH.rebo
new file mode 100644
index 0000000000..08b1b19dc2
--- /dev/null
+++ b/potentials/CH.rebo
@@ -0,0 +1,37595 @@
+# DATE: 2018-7-3 CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr 
+# REBO2 Brenner potential modified from CH.airebo
+# Cite as  D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott,
+# "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.",
+# J. Phys. Cond. Mat., 14:783, 2002.
+
+1.7	     rcmin_CC 
+1.3	     rcmin_CH 
+1.1	     rcmin_HH 
+2.0	     rcmax_CC 
+1.8	     rcmax_CH 
+1.7	     rcmax_HH 
+2.0	     rcmaxp_CC 
+1.6	     rcmaxp_CH 
+1.7	     rcmaxp_HH 
+0.1	     smin 
+2.0	     Nmin 
+3.0	     Nmax 
+3.2	     NCmin 
+3.7	     NCmax 
+0.3134602960833     Q_CC 
+0.340775728     Q_CH 
+0.370471487045     Q_HH 
+4.7465390606595    alpha_CC 
+4.10254983    alpha_CH 
+3.536298648          alpha_HH 
+10953.544162170    A_CC 
+149.94098723     A_CH 
+32.817355747         A_HH 
+12388.79197798    BIJc_CC1 
+17.56740646509    BIJc_CC2 
+30.71493208065    BIJc_CC3 
+32.3551866587    BIJc_CH1 
+0.0	     BIJc_CH2 
+0.0	     BIJc_CH3 
+29.632593    BIJc_HH1 
+0.0	     BIJc_HH2 
+0.0	     BIJc_HH3 
+4.7204523127    Beta_CC1 
+1.4332132499    Beta_CC2 
+1.3826912506    Beta_CC3 
+1.434458059249837    Beta_CH1 
+0.0	     Beta_CH2 
+0.0	     Beta_CH3 
+1.71589217   Beta_HH1 
+1.0 	     Beta_HH2 
+1.0	     Beta_HH3 
+0.0	     rho_CC 
+1.09	     rho_CH 
+0.7415887    rho_HH 
+3.4	     rcLJmin_CC 
+3.025	     rcLJmin_CH 
+2.65	     rcLJmin_HH 
+3.816370964  rcLJmax_CC 
+3.395447696  rcLJmax_CH 
+2.974524428  rcLJmax_HH 
+0.77	     bLJmin_CC 
+0.75	     bLJmin_CH 
+0.32	     bLJmin_HH 
+0.81	     bLJmax_CC 
+0.9	     bLJmax_CH 
+0.42	     bLJmax_HH
+0.002843732471143 epsilon_CC
+0.002064935027177 epsilon_CH
+0.001499422575693 epsilon_HH
+3.4	     sigma_CC 
+3.025	     sigma_CH 
+2.65	     sigma_HH 
+0.3078851086 epsilonT_CCCC      
+0.1786600912 epsilonT_CCCH             
+0.1249753356 epsilonT_HCCH 
+
+# gC1 and gC2
+
+5
+-1.0  
+-0.6666666667 
+-0.5 
+-0.3333333333  
+1.0
+
+        0.2816950000
+        1.0627430000
+        2.1363075000
+        2.5334145000
+        1.5544035000
+        0.3862485000
+        0.2827390000
+        1.0718770000
+        2.1681365000
+        2.5885710000
+        1.6019100000
+        0.4025160000
+        0.6900250000
+        5.4601600000
+       23.0108000000
+       54.9086400000
+       68.6124000000
+       34.7051520000
+        0.2718560918
+        0.4892740137
+       -0.4328177539
+       -0.5616817383
+        1.2708702246
+       -0.0375008379
+
+        0.2816950000
+        1.0627430000
+        2.1363075000
+        2.5334145000
+        1.5544035000
+        0.3862485000
+        0.2827390000
+        1.0718770000
+        2.1681365000
+        2.5885710000
+        1.6019100000
+        0.4025160000
+        0.6900250000
+        5.4601600000
+       23.0108000000
+       54.9086400000
+       68.6124000000
+       34.7051520000
+        0.3754514434
+        1.4072691309
+        2.2551320117
+        2.0288747461
+        1.4269207324
+        0.5063519355
+
+# gH
+
+4
+-1.0
+-0.8333333333 
+-0.5 
+1.0
+
+      270.4568000026
+     1549.6358000143
+     3781.7719000316
+     4582.1544000348
+     2721.4308000191
+      630.6336000042
+       16.9534406250
+      -21.0823875000
+     -102.4683000000
+     -210.6432299999
+     -229.8471299999
+      -94.9946400000
+       19.0650249321
+        2.0177562840
+       -2.5664219198
+        3.2913322346
+       -2.6535615062
+        0.8376699753
+
+# pCC
+
+4
+0.0
+4.0 
+0.0
+4.0
+
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       -0.0986400000
+        0.0657600000
+        0.0000000000
+        0.0000000000
+        0.0657600000
+       -0.0438400000
+       -0.0025000000
+        0.0060000000
+       -0.0045000000
+        0.0010000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.2339100000
+       -0.6402960000
+        0.4802220000
+       -0.1067160000
+       -0.1559400000
+        0.4268640000
+       -0.3201480000
+        0.0711440000
+        0.4650000000
+       -0.5985000000
+        0.2493750000
+       -0.0332500000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       -1.9074060000
+        2.4787080000
+       -1.0327950000
+        0.1377060000
+        1.2716040000
+       -1.6524720000
+        0.6885300000
+       -0.0918040000
+       -1.2900000000
+        1.1610000000
+       -0.3386250000
+        0.0322500000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        3.8700000000
+       -3.4830000000
+        1.0158750000
+       -0.0967500000
+       -2.5800000000
+        2.3220000000
+       -0.6772500000
+        0.0645000000
+       -0.1380150000
+        0.0000000000
+        0.5932650000
+       -0.3955100000
+        0.3312360000
+        0.0000000000
+       -1.5027480000
+        1.0018320000
+       -0.2484270000
+        0.0000000000
+        1.1270610000
+       -0.7513740000
+        0.0552060000
+        0.0000000000
+       -0.2504580000
+        0.1669720000
+       -0.3654800000
+        1.0205280000
+       -0.7653960000
+        0.1700880000
+        1.0582800000
+       -2.9471040000
+        2.2103280000
+       -0.4911840000
+       -0.7937100000
+        2.2103280000
+       -1.6577460000
+        0.3683880000
+        0.1763800000
+       -0.4911840000
+        0.3683880000
+       -0.0818640000
+        0.6832080000
+       -0.9109440000
+        0.3795600000
+       -0.0506080000
+       -2.0496240000
+        2.7328320000
+       -1.1386800000
+        0.1518240000
+        1.5372180000
+       -2.0496240000
+        0.8540100000
+       -0.1138680000
+       -0.3416040000
+        0.4554720000
+       -0.1897800000
+        0.0253040000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.7452810000
+        0.0000000000
+       -2.4934230000
+        1.6622820000
+       -0.9937080000
+        0.0000000000
+        3.3245640000
+       -2.2163760000
+        0.4140450000
+        0.0000000000
+       -1.3852350000
+        0.9234900000
+       -0.0552060000
+        0.0000000000
+        0.1846980000
+       -0.1231320000
+        0.3434400000
+       -1.0303200000
+        0.7727400000
+       -0.1717200000
+       -0.4579200000
+        1.3737600000
+       -1.0303200000
+        0.2289600000
+        0.1908000000
+       -0.5724000000
+        0.4293000000
+       -0.0954000000
+       -0.0254400000
+        0.0763200000
+       -0.0572400000
+        0.0127200000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+
+# pCH
+
+4
+0.0 
+4.0 
+0.0 
+4.0
+
+        0.0000000000
+        0.0000000000
+        0.6280110000
+       -0.4186740000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0300000000
+        0.0000000000
+       -3.1001400000
+        2.0667600000
+       -0.0200000000
+        0.0000000000
+        2.0667600000
+       -1.3778400000
+       -1.1595980000
+        3.2854440000
+       -2.4640830000
+        0.5475740000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.4966950000
+       -3.6001800000
+        2.7001350000
+       -0.6000300000
+       -0.3311300000
+        2.4001200000
+       -1.8000900000
+        0.4000200000
+       -6.7698340000
+        8.6212080000
+       -3.5921700000
+        0.4789560000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       44.5208070000
+      -58.1453640000
+       24.2272350000
+       -3.2302980000
+      -29.6805380000
+       38.7635760000
+      -16.1514900000
+        2.1535320000
+       24.3142400000
+      -21.8828160000
+        6.3824880000
+       -0.6078560000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+      -72.9427200000
+       65.6484480000
+      -19.1474640000
+        1.8235680000
+       48.6284800000
+      -43.7656320000
+       12.7649760000
+       -1.2157120000
+       -0.6502100000
+        0.0000000000
+       -1.0558290000
+        0.7038860000
+        1.5845040000
+        0.0000000000
+        1.5611040000
+       -1.0407360000
+       -1.1883780000
+        0.0000000000
+       -1.1708280000
+        0.7805520000
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diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index 1f31c0b0cd..10d1d83579 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -30,9 +30,263 @@ void PairREBO::settings(int narg, char **/*arg*/)
 
   cutlj = 0.0;
   ljflag = torflag = 0;
-
-  // this one parameter for C-C interactions is different in REBO vs AIREBO
-  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
-
-  PCCf_2_0 = 0.0;
+ PCCf_2_0 = -0.0276030;
+}
+
+/* ----------------------------------------------------------------------
+   initialize spline knot values
+------------------------------------------------------------------------- */
+
+void PairREBO::spline_init()
+{
+  int i,j,k;
+
+  for (i = 0; i < 5; i++) {
+    for (j = 0; j < 5; j++) {
+      PCCf[i][j] = 0.0;
+      PCCdfdx[i][j] = 0.0;
+      PCCdfdy[i][j] = 0.0;
+      PCHf[i][j] = 0.0;
+      PCHdfdx[i][j] = 0.0;
+      PCHdfdy[i][j] = 0.0;
+    }
+  }
+
+  PCCf[0][2] = 0.007860700254745;
+  PCCf[0][3] = 0.016125364564267;
+  PCCf[1][1] = 0.003026697473481;
+  PCCf[1][2] = 0.006326248241119;
+  PCCf[2][0] = 0.;
+  PCCf[2][1] = 0.003179530830731;
+
+  PCHf[0][1] = 0.2093367328250380;
+  PCHf[0][2] = -0.064449615432525;
+  PCHf[0][3] = -0.303927546346162;
+  PCHf[1][0] = 0.010;
+  PCHf[1][1] = -0.1251234006287090;
+  PCHf[1][2] = -0.298905245783;
+  PCHf[2][0] = -0.1220421462782555;
+  PCHf[2][1] = -0.3005291724067579;
+  PCHf[3][0] = -0.307584705066;
+
+  for (int nH = 0; nH < 4; nH++) {
+    for (int nC = 0; nC < 4; nC++) {
+      double y[4] = {0}, y1[4] = {0}, y2[4] = {0};
+      y[0] = PCCf[nC][nH];
+      y[1] = PCCf[nC][nH+1];
+      y[2] = PCCf[nC+1][nH];
+      y[3] = PCCf[nC+1][nH+1];
+      Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]);
+      y[0] = PCHf[nC][nH];
+      y[1] = PCHf[nC][nH+1];
+      y[2] = PCHf[nC+1][nH];
+      y[3] = PCHf[nC+1][nH+1];
+      Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]);
+    }
+  }
+
+  for (i = 0; i < 5; i++) {
+    for (j = 0; j < 5; j++) {
+      for (k = 0; k < 10; k++) {
+        piCCf[i][j][k] = 0.0;
+        piCCdfdx[i][j][k] = 0.0;
+        piCCdfdy[i][j][k] = 0.0;
+        piCCdfdz[i][j][k] = 0.0;
+        piCHf[i][j][k] = 0.0;
+        piCHdfdx[i][j][k] = 0.0;
+        piCHdfdy[i][j][k] = 0.0;
+        piCHdfdz[i][j][k] = 0.0;
+        piHHf[i][j][k] = 0.0;
+        piHHdfdx[i][j][k] = 0.0;
+        piHHdfdy[i][j][k] = 0.0;
+        piHHdfdz[i][j][k] = 0.0;
+        Tf[i][j][k] = 0.0;
+        Tdfdx[i][j][k] = 0.0;
+        Tdfdy[i][j][k] = 0.0;
+        Tdfdz[i][j][k] = 0.0;
+      }
+    }
+  }
+
+  for (i = 3; i < 10; i++) piCCf[0][0][i] = 0.0049586079;
+  piCCf[1][0][1] = 0.021693495;
+  piCCf[0][1][1] = 0.021693495;
+  for (i = 2; i < 10; i++) piCCf[1][0][i] = 0.0049586079;
+  for (i = 2; i < 10; i++) piCCf[0][1][i] = 0.0049586079;
+  piCCf[1][1][1] = 0.05250;
+  piCCf[1][1][2] = -0.002088750;
+  for (i = 3; i < 10; i++) piCCf[1][1][i] = -0.00804280;
+  piCCf[2][0][1] = 0.024698831850;
+  piCCf[0][2][1] = 0.024698831850;
+  piCCf[2][0][2] = -0.00597133450;
+  piCCf[0][2][2] = -0.00597133450;
+  for (i = 3; i < 10; i++) piCCf[2][0][i] = 0.0049586079;
+  for (i = 3; i < 10; i++) piCCf[0][2][i] = 0.0049586079;
+  piCCf[2][1][1] = 0.00482478490;
+  piCCf[1][2][1] = 0.00482478490;
+  piCCf[2][1][2] = 0.0150;
+  piCCf[1][2][2] = 0.0150;
+  piCCf[2][1][3] = -0.010;
+  piCCf[1][2][3] = -0.010;
+  piCCf[2][1][4] = -0.01168893870;
+  piCCf[1][2][4] = -0.01168893870;
+  piCCf[2][1][5] = -0.013377877400;
+  piCCf[1][2][5] = -0.013377877400;
+  piCCf[2][1][6] = -0.015066816000;
+  piCCf[1][2][6] = -0.015066816000;
+  for (i = 7; i < 10; i++) piCCf[2][1][i] = -0.015066816000;
+  for (i = 7; i < 10; i++) piCCf[1][2][i] = -0.015066816000;
+  piCCf[2][2][1] = 0.0472247850;
+  piCCf[2][2][2] = 0.0110;
+  piCCf[2][2][3] = 0.0198529350;
+  piCCf[2][2][4] = 0.01654411250;
+  piCCf[2][2][5] = 0.013235290;
+  piCCf[2][2][6] = 0.00992646749999 ;
+  piCCf[2][2][7] = 0.006617644999;
+  piCCf[2][2][8] = 0.00330882250;
+  piCCf[3][0][1] = -0.05989946750;
+  piCCf[0][3][1] = -0.05989946750;
+  piCCf[3][0][2] = -0.05989946750;
+  piCCf[0][3][2] = -0.05989946750;
+  for (i = 3; i < 10; i++) piCCf[3][0][i] = 0.0049586079;
+  for (i = 3; i < 10; i++) piCCf[0][3][i] = 0.0049586079;
+  piCCf[3][1][2] = -0.0624183760;
+  piCCf[1][3][2] = -0.0624183760;
+  for (i = 3; i < 10; i++) piCCf[3][1][i] = -0.0624183760;
+  for (i = 3; i < 10; i++) piCCf[1][3][i] = -0.0624183760;
+  piCCf[3][2][1] = -0.02235469150;
+  piCCf[2][3][1] = -0.02235469150;
+  for (i = 2; i < 10; i++) piCCf[3][2][i] = -0.02235469150;
+  for (i = 2; i < 10; i++) piCCf[2][3][i] = -0.02235469150;
+
+  piCCdfdx[2][1][1] = -0.026250;
+  piCCdfdx[2][1][5] = -0.0271880;
+  piCCdfdx[2][1][6] = -0.0271880;
+  for (i = 7; i < 10; i++) piCCdfdx[2][1][i] = -0.0271880;
+  piCCdfdx[1][3][2] = 0.0187723882;
+  for (i = 2; i < 10; i++) piCCdfdx[2][3][i] = 0.031209;
+
+  piCCdfdy[1][2][1] = -0.026250;
+  piCCdfdy[1][2][5] = -0.0271880;
+  piCCdfdy[1][2][6] = -0.0271880;
+  for (i = 7; i < 10; i++) piCCdfdy[1][2][i] = -0.0271880;
+  piCCdfdy[3][1][2] = 0.0187723882;
+  for (i = 2; i < 10; i++) piCCdfdy[3][2][i] = 0.031209;
+
+  piCCdfdz[1][1][2] = -0.0302715;
+  piCCdfdz[2][1][4] = -0.0100220;
+  piCCdfdz[1][2][4] = -0.0100220;
+  piCCdfdz[2][1][5] = -0.0100220;
+  piCCdfdz[1][2][5] = -0.0100220;
+  for (i = 4; i < 9; i++) piCCdfdz[2][2][i] = -0.0033090;
+
+  //  make top end of piCC flat instead of zero
+  i = 4;
+  for (j = 0; j < 4; j++){
+      for (k = 1; k < 11; k++){
+          piCCf[i][j][k] = piCCf[i-1][j][k];
+      }
+  }
+  for (i = 0; i < 4; i++){ // also enforces some symmetry
+      for (j = i+1; j < 5; j++){
+          for (k = 1; k < 11; k++){
+              piCCf[i][j][k] = piCCf[j][i][k];
+          }
+      }
+  }
+  for (k = 1; k < 11; k++) piCCf[4][4][k] = piCCf[3][4][k];
+  k = 10;
+  for (i = 0; i < 5; i++){
+      for (j = 0; j < 5; j++){
+      piCCf[i][j][k] = piCCf[i][j][k-1];
+      }
+  }
+
+  piCHf[1][1][1] = -0.050;
+  piCHf[1][1][2] = -0.050;
+  piCHf[1][1][3] = -0.30;
+  for (i = 4; i < 10; i++) piCHf[1][1][i] = -0.050;
+  for (i = 5; i < 10; i++) piCHf[2][0][i] = -0.004523893758064;
+  for (i = 5; i < 10; i++) piCHf[0][2][i] = -0.004523893758064;
+  piCHf[2][1][2] = -0.250;
+  piCHf[1][2][2] = -0.250;
+  piCHf[2][1][3] = -0.250;
+  piCHf[1][2][3] = -0.250;
+  piCHf[3][1][1] = -0.10;
+  piCHf[1][3][1] = -0.10;
+  piCHf[3][1][2] = -0.125;
+  piCHf[1][3][2] = -0.125;
+  piCHf[3][1][3] = -0.125;
+  piCHf[1][3][3] = -0.125;
+  for (i = 4; i < 10; i++) piCHf[3][1][i] = -0.10;
+  for (i = 4; i < 10; i++) piCHf[1][3][i] = -0.10;
+
+  // make top end of piCH flat instead of zero
+ // also enforces some symmetry
+
+  i = 4;
+  for (j = 0; j < 4; j++){
+      for (k = 1; k < 11; k++){
+          piCHf[i][j][k] = piCHf[i-1][j][k];
+      }
+  }
+  for (i = 0; i < 4; i++){
+      for (j = i+1; j < 5; j++){
+          for (k = 1; k < 11; k++){
+              piCHf[i][j][k] = piCHf[j][i][k];
+          }
+      }
+  }
+  for (k = 1; k < 11; k++) piCHf[4][4][k] = piCHf[3][4][k];
+  k = 10;
+  for (i = 0; i < 5; i++){
+      for (j = 0; j < 5; j++){
+      piCHf[i][j][k] = piCHf[i][j][k-1];
+      }
+  }
+
+  piHHf[1][1][1] = 0.124915958;
+
+  Tf[2][2][1] = -0.035140;
+  for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
+
+  for (int nH = 0; nH < 4; nH++) {
+    for (int nC = 0; nC < 4; nC++) {
+      // Note: Spline knot values exist up to "10", but are never used because
+      // they are clamped down to 9.
+      for (int nConj = 0; nConj < 9; nConj++) {
+        double y[8] = {0}, y1[8] = {0}, y2[8] = {0}, y3[8] = {0};
+        #define FILL_KNOTS_TRI(dest, src)      \
+          dest[0] = src[nC+0][nH+0][nConj+0];  \
+          dest[1] = src[nC+0][nH+0][nConj+1];  \
+          dest[2] = src[nC+0][nH+1][nConj+0];  \
+          dest[3] = src[nC+0][nH+1][nConj+1];  \
+          dest[4] = src[nC+1][nH+0][nConj+0];  \
+          dest[5] = src[nC+1][nH+0][nConj+1];  \
+          dest[6] = src[nC+1][nH+1][nConj+0];  \
+          dest[7] = src[nC+1][nH+1][nConj+1];
+        FILL_KNOTS_TRI(y, piCCf)
+        FILL_KNOTS_TRI(y1, piCCdfdx)
+        FILL_KNOTS_TRI(y2, piCCdfdy)
+        FILL_KNOTS_TRI(y3, piCCdfdz)
+        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCC[nC][nH][nConj][0]);
+        FILL_KNOTS_TRI(y, piCHf)
+        FILL_KNOTS_TRI(y1, piCHdfdx)
+        FILL_KNOTS_TRI(y2, piCHdfdy)
+        FILL_KNOTS_TRI(y3, piCHdfdz)
+        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCH[nC][nH][nConj][0]);
+        FILL_KNOTS_TRI(y, piHHf)
+        FILL_KNOTS_TRI(y1, piHHdfdx)
+        FILL_KNOTS_TRI(y2, piHHdfdy)
+        FILL_KNOTS_TRI(y3, piHHdfdz)
+        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piHH[nC][nH][nConj][0]);
+        FILL_KNOTS_TRI(y, Tf)
+        FILL_KNOTS_TRI(y1, Tdfdx)
+        FILL_KNOTS_TRI(y2, Tdfdy)
+        FILL_KNOTS_TRI(y3, Tdfdz)
+        Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &Tijc[nC][nH][nConj][0]);
+        #undef FILL_KNOTS_TRI
+      }
+    }
+  }
 }
diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h
index be1e1f0b55..9c1a12d4de 100644
--- a/src/MANYBODY/pair_rebo.h
+++ b/src/MANYBODY/pair_rebo.h
@@ -28,6 +28,7 @@ class PairREBO : public PairAIREBO {
  public:
   PairREBO(class LAMMPS *);
   void settings(int, char **);
+  void spline_init();
 };
 
 }

From 1235e77199eaffa29257b6ad8483cd7e98bf88b6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 9 Nov 2018 15:18:01 -0500
Subject: [PATCH 021/311] implemented recommended change to remove global class
 member

---
 src/MANYBODY/pair_airebo.cpp | 7 +------
 src/MANYBODY/pair_airebo.h   | 1 -
 src/MANYBODY/pair_rebo.cpp   | 1 -
 3 files changed, 1 insertion(+), 8 deletions(-)

diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 067eb1634f..f2877647c0 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -168,10 +168,6 @@ void PairAIREBO::settings(int narg, char **arg)
     sigwid = sigcut - sigmin;
   }
 
-  // this one parameter for C-C interactions is different in AIREBO vs REBO
-  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
-
-  PCCf_2_0 = -0.0276030;
 }
 
 /* ----------------------------------------------------------------------
@@ -4373,8 +4369,7 @@ void PairAIREBO::spline_init()
   // this one parameter for C-C interactions is different in REBO vs AIREBO
   // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
 
-  PCCf[2][0] = PCCf_2_0;
-
+  PCCf[2][0] = -0.0276030;
   PCCf[2][1] = 0.00317953083;
 
   PCHf[0][1] = 0.209336733;
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index c7c9b07357..579c342f1b 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -84,7 +84,6 @@ class PairAIREBO : public Pair {
 
   // spline knot values
 
-  double PCCf_2_0;
   double PCCf[5][5],PCCdfdx[5][5],PCCdfdy[5][5],PCHf[5][5];
   double PCHdfdx[5][5],PCHdfdy[5][5];
   double piCCf[5][5][11],piCCdfdx[5][5][11];
diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index 10d1d83579..5563e1222c 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -30,7 +30,6 @@ void PairREBO::settings(int narg, char **/*arg*/)
 
   cutlj = 0.0;
   ljflag = torflag = 0;
- PCCf_2_0 = -0.0276030;
 }
 
 /* ----------------------------------------------------------------------

From dcffeb546fd297d5e5cc3af5b64fdfb48de9650b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Nov 2018 13:48:49 -0500
Subject: [PATCH 022/311] update AIREBO/REBO examples and provide references
 for rebo and airebo with LJ and TORSION turned off

---
 examples/airebo/in.airebo-0-0                 | 22 +++++
 examples/airebo/in.rebo2                      | 22 +++++
 examples/airebo/log.29Jun18.airebo-0-0.g++.1  | 88 +++++++++++++++++++
 examples/airebo/log.29Jun18.airebo-0-0.g++.4  | 88 +++++++++++++++++++
 ...ebo-m.g++.1 => log.29Jun18.airebo-m.g++.1} | 24 ++---
 ...ebo-m.g++.4 => log.29Jun18.airebo-m.g++.4} | 24 ++---
 ....airebo.g++.1 => log.29Jun18.airebo.g++.1} | 24 ++---
 ....airebo.g++.4 => log.29Jun18.airebo.g++.4} | 24 ++---
 examples/airebo/log.29Jun18.rebo2.g++.1       | 88 +++++++++++++++++++
 examples/airebo/log.29Jun18.rebo2.g++.4       | 88 +++++++++++++++++++
 10 files changed, 448 insertions(+), 44 deletions(-)
 create mode 100644 examples/airebo/in.airebo-0-0
 create mode 100644 examples/airebo/in.rebo2
 create mode 100644 examples/airebo/log.29Jun18.airebo-0-0.g++.1
 create mode 100644 examples/airebo/log.29Jun18.airebo-0-0.g++.4
 rename examples/airebo/{log.23Jun17.airebo-m.g++.1 => log.29Jun18.airebo-m.g++.1} (78%)
 rename examples/airebo/{log.23Jun17.airebo-m.g++.4 => log.29Jun18.airebo-m.g++.4} (78%)
 rename examples/airebo/{log.23Jun17.airebo.g++.1 => log.29Jun18.airebo.g++.1} (78%)
 rename examples/airebo/{log.23Jun17.airebo.g++.4 => log.29Jun18.airebo.g++.4} (78%)
 create mode 100644 examples/airebo/log.29Jun18.rebo2.g++.1
 create mode 100644 examples/airebo/log.29Jun18.rebo2.g++.4

diff --git a/examples/airebo/in.airebo-0-0 b/examples/airebo/in.airebo-0-0
new file mode 100644
index 0000000000..edcb1561fb
--- /dev/null
+++ b/examples/airebo/in.airebo-0-0
@@ -0,0 +1,22 @@
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+
+replicate	    17 16 2
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    airebo 3.0 0 0
+pair_coeff	    * * ../../potentials/CH.airebo C H
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
diff --git a/examples/airebo/in.rebo2 b/examples/airebo/in.rebo2
new file mode 100644
index 0000000000..6834528ffb
--- /dev/null
+++ b/examples/airebo/in.rebo2
@@ -0,0 +1,22 @@
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+
+replicate	    17 16 2
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    rebo
+pair_coeff	    * * ../../potentials/CH.rebo C H
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.1 b/examples/airebo/log.29Jun18.airebo-0-0.g++.1
new file mode 100644
index 0000000000..d61c8e8b34
--- /dev/null
+++ b/examples/airebo/log.29Jun18.airebo-0-0.g++.1
@@ -0,0 +1,88 @@
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  60 atoms
+
+replicate	    17 16 2
+  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
+  1 by 1 by 1 MPI processor grid
+  32640 atoms
+  Time spent = 0.00136042 secs
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    airebo 3.0 0 0
+pair_coeff	    * * ../../potentials/CH.airebo C H
+Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.5
+  ghost atom cutoff = 6.5
+  binsize = 3.25, bins = 22 21 16
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair airebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -138442.83            0   -137177.16    2463.0756 
+      10    179.38448   -137931.29            0   -137174.48    15656.689 
+      20    206.89283   -138047.05            0   -137174.19   -24047.407 
+      30    150.81289   -137807.48            0   -137171.21   -16524.191 
+      40    173.24289   -137902.32            0   -137171.42   -5721.7187 
+      50    151.80722   -137812.37            0   -137171.91    3489.8954 
+      60    199.06038    -138013.7            0   -137173.88    17887.024 
+      70    217.84848   -138093.82            0   -137174.73    -12266.16 
+      80    202.34667   -138029.28            0   -137175.59   -7623.6635 
+      90    194.92367   -137997.12            0   -137174.75   -32277.173 
+     100     185.2078   -137954.64            0   -137173.26   -6888.5104 
+Loop time of 5.00753 on 1 procs for 100 steps with 32640 atoms
+
+Performance: 0.863 ns/day, 27.820 hours/ns, 19.970 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.4898     | 3.4898     | 3.4898     |   0.0 | 69.69
+Neigh   | 1.4697     | 1.4697     | 1.4697     |   0.0 | 29.35
+Comm    | 0.015885   | 0.015885   | 0.015885   |   0.0 |  0.32
+Output  | 0.00096607 | 0.00096607 | 0.00096607 |   0.0 |  0.02
+Modify  | 0.021901   | 0.021901   | 0.021901   |   0.0 |  0.44
+Other   |            | 0.009297   |            |       |  0.19
+
+Nlocal:    32640 ave 32640 max 32640 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    26460 ave 26460 max 26460 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4902134
+Ave neighs/atom = 150.188
+Neighbor list builds = 9
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.4 b/examples/airebo/log.29Jun18.airebo-0-0.g++.4
new file mode 100644
index 0000000000..72d6fdd211
--- /dev/null
+++ b/examples/airebo/log.29Jun18.airebo-0-0.g++.4
@@ -0,0 +1,88 @@
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
+  1 by 1 by 4 MPI processor grid
+  reading atoms ...
+  60 atoms
+
+replicate	    17 16 2
+  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
+  2 by 2 by 1 MPI processor grid
+  32640 atoms
+  Time spent = 0.000609159 secs
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    airebo 3.0 0 0
+pair_coeff	    * * ../../potentials/CH.airebo C H
+Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.5
+  ghost atom cutoff = 6.5
+  binsize = 3.25, bins = 22 21 16
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair airebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -138442.83            0   -137177.16    2463.0756 
+      10    179.38448   -137931.29            0   -137174.48    15656.689 
+      20    206.89283   -138047.05            0   -137174.19   -24047.407 
+      30    150.81289   -137807.48            0   -137171.21   -16524.191 
+      40    173.24289   -137902.32            0   -137171.42   -5721.7187 
+      50    151.80722   -137812.37            0   -137171.91    3489.8954 
+      60    199.06038    -138013.7            0   -137173.88    17887.024 
+      70    217.84848   -138093.82            0   -137174.73    -12266.16 
+      80    202.34667   -138029.28            0   -137175.59   -7623.6635 
+      90    194.92367   -137997.12            0   -137174.75   -32277.173 
+     100     185.2078   -137954.64            0   -137173.26   -6888.5104 
+Loop time of 1.50369 on 4 procs for 100 steps with 32640 atoms
+
+Performance: 2.873 ns/day, 8.354 hours/ns, 66.503 timesteps/s
+98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.92943    | 0.95749    | 0.97327    |   1.8 | 63.68
+Neigh   | 0.456      | 0.46115    | 0.46657    |   0.7 | 30.67
+Comm    | 0.048775   | 0.068415   | 0.10077    |   8.2 |  4.55
+Output  | 0.00044918 | 0.00073665 | 0.0015814  |   0.0 |  0.05
+Modify  | 0.0087936  | 0.0089477  | 0.0091038  |   0.1 |  0.60
+Other   |            | 0.006951   |            |       |  0.46
+
+Nlocal:    8160 ave 8163 max 8157 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost:    11605.8 ave 11615 max 11593 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 4902134
+Ave neighs/atom = 150.188
+Neighbor list builds = 9
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.1 b/examples/airebo/log.29Jun18.airebo-m.g++.1
similarity index 78%
rename from examples/airebo/log.23Jun17.airebo-m.g++.1
rename to examples/airebo/log.29Jun18.airebo-m.g++.1
index 1483fcb4a6..ea587e9380 100644
--- a/examples/airebo/log.23Jun17.airebo-m.g++.1
+++ b/examples/airebo/log.29Jun18.airebo-m.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (23 Jun 2017)
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -15,6 +16,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
+  Time spent = 0.00136828 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
      100    164.05694   -138706.58            0   -138014.44    5157.5516 
-Loop time of 117.672 on 1 procs for 100 steps with 32640 atoms
+Loop time of 64.9938 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.037 ns/day, 653.734 hours/ns, 0.850 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.066 ns/day, 361.077 hours/ns, 1.539 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 108.31     | 108.31     | 108.31     |   0.0 | 92.04
-Neigh   | 9.2199     | 9.2199     | 9.2199     |   0.0 |  7.84
-Comm    | 0.052942   | 0.052942   | 0.052942   |   0.0 |  0.04
-Output  | 0.0015149  | 0.0015149  | 0.0015149  |   0.0 |  0.00
-Modify  | 0.060962   | 0.060962   | 0.060962   |   0.0 |  0.05
-Other   |            | 0.02656    |            |       |  0.02
+Pair    | 60.289     | 60.289     | 60.289     |   0.0 | 92.76
+Neigh   | 4.6445     | 4.6445     | 4.6445     |   0.0 |  7.15
+Comm    | 0.025577   | 0.025577   | 0.025577   |   0.0 |  0.04
+Output  | 0.00097752 | 0.00097752 | 0.00097752 |   0.0 |  0.00
+Modify  | 0.022412   | 0.022412   | 0.022412   |   0.0 |  0.03
+Other   |            | 0.01114    |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -83,4 +85,4 @@ Total # of neighbors = 22210922
 Ave neighs/atom = 680.482
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:02:00
+Total wall time: 0:01:06
diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.4 b/examples/airebo/log.29Jun18.airebo-m.g++.4
similarity index 78%
rename from examples/airebo/log.23Jun17.airebo-m.g++.4
rename to examples/airebo/log.29Jun18.airebo-m.g++.4
index 3a3d922bcb..d93f6f7c85 100644
--- a/examples/airebo/log.23Jun17.airebo-m.g++.4
+++ b/examples/airebo/log.29Jun18.airebo-m.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (23 Jun 2017)
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -15,6 +16,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
+  Time spent = 0.000688076 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
      100    164.05694   -138706.58            0   -138014.44    5157.5516 
-Loop time of 32.9268 on 4 procs for 100 steps with 32640 atoms
+Loop time of 18.0388 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.131 ns/day, 182.927 hours/ns, 3.037 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.239 ns/day, 100.216 hours/ns, 5.544 timesteps/s
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 28.045     | 28.537     | 29.42      |  10.4 | 86.67
-Neigh   | 3.163      | 3.237      | 3.3761     |   4.7 |  9.83
-Comm    | 0.09883    | 1.1206     | 1.6862     |  60.4 |  3.40
-Output  | 0.00099325 | 0.0011329  | 0.0012462  |   0.3 |  0.00
-Modify  | 0.016013   | 0.016726   | 0.017257   |   0.4 |  0.05
-Other   |            | 0.01459    |            |       |  0.04
+Pair    | 15.983     | 16.085     | 16.285     |   2.9 | 89.17
+Neigh   | 1.5975     | 1.6116     | 1.6215     |   0.8 |  8.93
+Comm    | 0.11408    | 0.32424    | 0.43065    |  21.7 |  1.80
+Output  | 0.00062895 | 0.0012782  | 0.0018394  |   1.2 |  0.01
+Modify  | 0.0089653  | 0.0090135  | 0.0090837  |   0.0 |  0.05
+Other   |            | 0.007664   |            |       |  0.04
 
 Nlocal:    8160 ave 8167 max 8153 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -83,4 +85,4 @@ Total # of neighbors = 22210922
 Ave neighs/atom = 680.482
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:33
+Total wall time: 0:00:18
diff --git a/examples/airebo/log.23Jun17.airebo.g++.1 b/examples/airebo/log.29Jun18.airebo.g++.1
similarity index 78%
rename from examples/airebo/log.23Jun17.airebo.g++.1
rename to examples/airebo/log.29Jun18.airebo.g++.1
index 0ef895dc28..12ba33cd95 100644
--- a/examples/airebo/log.23Jun17.airebo.g++.1
+++ b/examples/airebo/log.29Jun18.airebo.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (23 Jun 2017)
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -15,6 +16,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
+  Time spent = 0.00137973 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
       80    157.16184   -138695.77            0   -138032.72    19824.698 
       90    196.15907   -138860.65            0   -138033.07   -7950.8462 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 110.107 on 1 procs for 100 steps with 32640 atoms
+Loop time of 58.178 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.039 ns/day, 611.705 hours/ns, 0.908 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.074 ns/day, 323.211 hours/ns, 1.719 timesteps/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 100.76     | 100.76     | 100.76     |   0.0 | 91.51
-Neigh   | 9.1909     | 9.1909     | 9.1909     |   0.0 |  8.35
-Comm    | 0.058134   | 0.058134   | 0.058134   |   0.0 |  0.05
-Output  | 0.0015941  | 0.0015941  | 0.0015941  |   0.0 |  0.00
-Modify  | 0.062212   | 0.062212   | 0.062212   |   0.0 |  0.06
-Other   |            | 0.03123    |            |       |  0.03
+Pair    | 53.477     | 53.477     | 53.477     |   0.0 | 91.92
+Neigh   | 4.6405     | 4.6405     | 4.6405     |   0.0 |  7.98
+Comm    | 0.025745   | 0.025745   | 0.025745   |   0.0 |  0.04
+Output  | 0.00097823 | 0.00097823 | 0.00097823 |   0.0 |  0.00
+Modify  | 0.022715   | 0.022715   | 0.022715   |   0.0 |  0.04
+Other   |            | 0.01117    |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -83,4 +85,4 @@ Total # of neighbors = 22217840
 Ave neighs/atom = 680.694
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:01:52
+Total wall time: 0:00:59
diff --git a/examples/airebo/log.23Jun17.airebo.g++.4 b/examples/airebo/log.29Jun18.airebo.g++.4
similarity index 78%
rename from examples/airebo/log.23Jun17.airebo.g++.4
rename to examples/airebo/log.29Jun18.airebo.g++.4
index 486b48a004..36794642af 100644
--- a/examples/airebo/log.23Jun17.airebo.g++.4
+++ b/examples/airebo/log.29Jun18.airebo.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (23 Jun 2017)
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -15,6 +16,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
+  Time spent = 0.000712872 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -55,20 +57,20 @@ Step Temp E_pair E_mol TotEng Press
       80    157.16184   -138695.77            0   -138032.72    19824.698 
       90    196.15907   -138860.65            0   -138033.07   -7950.8462 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 30.1916 on 4 procs for 100 steps with 32640 atoms
+Loop time of 16.4409 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.143 ns/day, 167.731 hours/ns, 3.312 timesteps/s
-99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.263 ns/day, 91.338 hours/ns, 6.082 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 26.083     | 26.31      | 26.795     |   5.5 | 87.14
-Neigh   | 3.1781     | 3.2134     | 3.2775     |   2.2 | 10.64
-Comm    | 0.086296   | 0.63643    | 0.88995    |  40.2 |  2.11
-Output  | 0.00074124 | 0.0010698  | 0.0013616  |   0.7 |  0.00
-Modify  | 0.015335   | 0.016373   | 0.017565   |   0.8 |  0.05
-Other   |            | 0.01457    |            |       |  0.05
+Pair    | 14.212     | 14.384     | 14.487     |   3.0 | 87.49
+Neigh   | 1.5943     | 1.615      | 1.6263     |   1.0 |  9.82
+Comm    | 0.30944    | 0.42389    | 0.61698    |  19.2 |  2.58
+Output  | 0.00065231 | 0.00094843 | 0.0018184  |   0.0 |  0.01
+Modify  | 0.0092347  | 0.0093143  | 0.0094111  |   0.1 |  0.06
+Other   |            | 0.007456   |            |       |  0.05
 
 Nlocal:    8160 ave 8174 max 8146 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -83,4 +85,4 @@ Total # of neighbors = 22217840
 Ave neighs/atom = 680.694
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:30
+Total wall time: 0:00:16
diff --git a/examples/airebo/log.29Jun18.rebo2.g++.1 b/examples/airebo/log.29Jun18.rebo2.g++.1
new file mode 100644
index 0000000000..54c87ab474
--- /dev/null
+++ b/examples/airebo/log.29Jun18.rebo2.g++.1
@@ -0,0 +1,88 @@
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  60 atoms
+
+replicate	    17 16 2
+  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
+  1 by 1 by 1 MPI processor grid
+  32640 atoms
+  Time spent = 0.00153542 secs
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    rebo
+pair_coeff	    * * ../../potentials/CH.rebo C H
+Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.5
+  ghost atom cutoff = 6.5
+  binsize = 3.25, bins = 22 21 16
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -138442.83            0   -137177.16    2463.0748 
+      10    179.37985   -137931.27            0   -137174.48    15655.936 
+      20    206.87654   -138046.99            0   -137174.19   -24042.627 
+      30    150.80122   -137807.43            0   -137171.21   -16524.118 
+      40    173.24945   -137902.35            0   -137171.42   -5716.9118 
+      50    151.80455   -137812.36            0   -137171.91    3480.4584 
+      60    199.08777   -138013.82            0   -137173.88    17881.372 
+      70    217.85748   -138093.86            0   -137174.73   -12270.999 
+      80    202.37482   -138029.39            0   -137175.59    -7622.732 
+      90    194.90628   -137997.05            0   -137174.75   -32267.471 
+     100    185.17818   -137954.51            0   -137173.26   -6901.7499 
+Loop time of 5.03541 on 1 procs for 100 steps with 32640 atoms
+
+Performance: 0.858 ns/day, 27.975 hours/ns, 19.859 timesteps/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5083     | 3.5083     | 3.5083     |   0.0 | 69.67
+Neigh   | 1.4785     | 1.4785     | 1.4785     |   0.0 | 29.36
+Comm    | 0.016176   | 0.016176   | 0.016176   |   0.0 |  0.32
+Output  | 0.0009644  | 0.0009644  | 0.0009644  |   0.0 |  0.02
+Modify  | 0.02224    | 0.02224    | 0.02224    |   0.0 |  0.44
+Other   |            | 0.009286   |            |       |  0.18
+
+Nlocal:    32640 ave 32640 max 32640 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    26460 ave 26460 max 26460 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4902134
+Ave neighs/atom = 150.188
+Neighbor list builds = 9
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/airebo/log.29Jun18.rebo2.g++.4 b/examples/airebo/log.29Jun18.rebo2.g++.4
new file mode 100644
index 0000000000..b7d63dd2e5
--- /dev/null
+++ b/examples/airebo/log.29Jun18.rebo2.g++.4
@@ -0,0 +1,88 @@
+LAMMPS (29 Jun 2018)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+  using 1 OpenMP thread(s) per MPI task
+# AIREBO polyethelene benchmark
+
+units		    metal
+atom_style	    atomic
+
+read_data	    data.airebo
+  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
+  1 by 1 by 4 MPI processor grid
+  reading atoms ...
+  60 atoms
+
+replicate	    17 16 2
+  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
+  2 by 2 by 1 MPI processor grid
+  32640 atoms
+  Time spent = 0.00151467 secs
+
+neighbor	    0.5 bin
+neigh_modify	    delay 5 every 1
+
+pair_style	    rebo
+pair_coeff	    * * ../../potentials/CH.rebo C H
+Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3
+
+velocity	    all create 300.0 761341
+
+fix		    1 all nve
+timestep	    0.0005
+
+thermo		    10
+run		    100
+Neighbor list info ...
+  update every 1 steps, delay 5 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6.5
+  ghost atom cutoff = 6.5
+  binsize = 3.25, bins = 22 21 16
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          300   -138442.83            0   -137177.16    2463.0748 
+      10    179.37985   -137931.27            0   -137174.48    15655.936 
+      20    206.87654   -138046.99            0   -137174.19   -24042.627 
+      30    150.80122   -137807.43            0   -137171.21   -16524.118 
+      40    173.24945   -137902.35            0   -137171.42   -5716.9118 
+      50    151.80455   -137812.36            0   -137171.91    3480.4584 
+      60    199.08777   -138013.82            0   -137173.88    17881.372 
+      70    217.85748   -138093.86            0   -137174.73   -12270.999 
+      80    202.37482   -138029.39            0   -137175.59    -7622.732 
+      90    194.90628   -137997.05            0   -137174.75   -32267.471 
+     100    185.17818   -137954.51            0   -137173.26   -6901.7499 
+Loop time of 1.49632 on 4 procs for 100 steps with 32640 atoms
+
+Performance: 2.887 ns/day, 8.313 hours/ns, 66.831 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.93275    | 0.95717    | 0.97367    |   1.6 | 63.97
+Neigh   | 0.45634    | 0.46084    | 0.46749    |   0.6 | 30.80
+Comm    | 0.038283   | 0.062074   | 0.090508   |   7.6 |  4.15
+Output  | 0.00046492 | 0.00072992 | 0.0015128  |   0.0 |  0.05
+Modify  | 0.0088651  | 0.0090639  | 0.0093012  |   0.2 |  0.61
+Other   |            | 0.006436   |            |       |  0.43
+
+Nlocal:    8160 ave 8163 max 8157 min
+Histogram: 1 1 0 0 0 0 0 0 1 1
+Nghost:    11605.8 ave 11615 max 11593 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 4902134
+Ave neighs/atom = 150.188
+Neighbor list builds = 9
+Dangerous builds = 0
+Total wall time: 0:00:01

From e51720a2def24ce3194d0cce4c4f020942b70018 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 20 Nov 2018 13:51:12 -0500
Subject: [PATCH 023/311] add code to detect inconistent use of AIREBO/REBO
 potential files

---
 doc/src/pair_airebo.txt            | 17 ++++++++-------
 src/MANYBODY/pair_airebo.cpp       | 35 +++++++++++++++++++++++++-----
 src/MANYBODY/pair_airebo.h         |  6 +++--
 src/MANYBODY/pair_airebo_morse.cpp |  4 +++-
 src/MANYBODY/pair_rebo.cpp         |  4 +++-
 5 files changed, 49 insertions(+), 17 deletions(-)

diff --git a/doc/src/pair_airebo.txt b/doc/src/pair_airebo.txt
index c090a39af7..4d5cf4528b 100644
--- a/doc/src/pair_airebo.txt
+++ b/doc/src/pair_airebo.txt
@@ -36,7 +36,7 @@ pair_style airebo/morse 3.0
 pair_coeff * * ../potentials/CH.airebo-m H C :pre
 
 pair_style rebo
-pair_coeff * * ../potentials/CH.airebo H C :pre
+pair_coeff * * ../potentials/CH.rebo H C :pre
 
 [Description:]
 
@@ -57,7 +57,8 @@ The {rebo} pair style computes the Reactive Empirical Bond Order (REBO)
 Potential of "(Brenner)"_#Brenner. Note that this is the so-called
 2nd generation REBO from 2002, not the original REBO from 1990.
 As discussed below, 2nd generation REBO is closely related to the
-initial AIREBO; it is just a subset of the potential energy terms.
+initial AIREBO; it is just a subset of the potential energy terms
+with a few slightly different parameters
 
 The AIREBO potential consists of three terms:
 
@@ -113,12 +114,12 @@ various dihedral angle preferences in hydrocarbon configurations.
 :line
 
 Only a single pair_coeff command is used with the {airebo}, {airebo}
-or {rebo} style which specifies an AIREBO or AIREBO-M potential file
-with parameters for C and H.  Note that the {rebo} style in LAMMPS
-uses the same AIREBO-formatted potential file.  These are mapped to
-LAMMPS atom types by specifying N additional arguments after the
-filename in the pair_coeff command, where N is the number of LAMMPS
-atom types:
+or {rebo} style which specifies an AIREBO, REBO, or AIREBO-M potential
+file with parameters for C and H.  Note that as of LAMMPS version
+15 November 2018 the {rebo} style in LAMMPS uses its own potential
+file (CH.rebo).  These are mapped to LAMMPS atom types by specifying
+N additional arguments after the filename in the pair_coeff command,
+where N is the number of LAMMPS atom types:
 
 filename
 N element names = mapping of AIREBO elements to atom types :ul
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index f2877647c0..966a2514d6 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -49,7 +49,8 @@ using namespace MathSpecial;
 
 /* ---------------------------------------------------------------------- */
 
-PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
+PairAIREBO::PairAIREBO(LAMMPS *lmp)
+  : Pair(lmp), variant(AIREBO)
 {
   single_enable = 0;
   restartinfo = 0;
@@ -3368,14 +3369,38 @@ void PairAIREBO::read_file(char *filename)
     FILE *fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
-      if (morseflag)
-        snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename);
-      else
+      switch (variant) {
+
+      case AIREBO:
         snprintf(str,128,"Cannot open AIREBO potential file %s",filename);
+        break;
+
+      case REBO_2:
+        snprintf(str,128,"Cannot open REBO2 potential file %s",filename);
+        break;
+
+      case AIREBO_M:
+        snprintf(str,128,"Cannot open AIREBO-M potential file %s",filename);
+        break;
+
+      default:
+        snprintf(str,128,"Unknown REBO style variant %d",variant);
+      }
       error->one(FLERR,str);
     }
 
-    // skip initial comment lines
+    // skip initial comment line and check for potential file style identifier comment
+
+    fgets(s,MAXLINE,fp);
+    fgets(s,MAXLINE,fp);
+
+    if (((variant == AIREBO) && (strncmp(s,"# AIREBO ",9) != 0))
+        || ((variant == REBO_2) && (strncmp(s,"# REBO2 ",8) != 0))
+        || ((variant == AIREBO_M) && (strncmp(s,"# AIREBO-M ",11) != 0))) {
+      error->one(FLERR,"Potential file does not match AIREBO/REBO style variant");
+    }
+
+    // skip remaining comments
 
     while (1) {
       fgets(s,MAXLINE,fp);
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index 579c342f1b..31c99c4529 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -38,10 +38,12 @@ class PairAIREBO : public Pair {
   double init_one(int, int);
   double memory_usage();
 
- protected:
+  enum { AIREBO, REBO_2, AIREBO_M }; // for telling class variants apart in shared code
+
+protected:
   int *map;                        // 0 (C), 1 (H), or -1 (NULL) for each type
 
-  int me;
+  int me,variant;
   int ljflag,torflag;              // 0/1 if LJ/Morse,torsion terms included
   int morseflag;                   // 1 if Morse instead of LJ for non-bonded
 
diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp
index b501ed0982..a39f7df82e 100644
--- a/src/MANYBODY/pair_airebo_morse.cpp
+++ b/src/MANYBODY/pair_airebo_morse.cpp
@@ -19,7 +19,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {}
+PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {
+  variant = AIREBO_M;
+}
 
 /* ----------------------------------------------------------------------
    global settings
diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index 5563e1222c..01331c912d 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -18,7 +18,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {}
+PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {
+  variant = REBO_2;
+}
 
 /* ----------------------------------------------------------------------
    global settings

From 41ccf832bf83e11b1d3898e0437c9ab41d011f5c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 30 Dec 2018 04:30:58 -0500
Subject: [PATCH 024/311] update log files

---
 ...0-0.g++.1 => log.12Dec18.airebo-0-0.g++.1} | 31 +++++-----
 ...0-0.g++.4 => log.12Dec18.airebo-0-0.g++.4} | 33 ++++++-----
 ...ebo-m.g++.1 => log.12Dec18.airebo-m.g++.1} | 54 +++++++++---------
 ...ebo-m.g++.4 => log.12Dec18.airebo-m.g++.4} | 54 +++++++++---------
 ....airebo.g++.1 => log.12Dec18.airebo.g++.1} | 56 +++++++++----------
 ....airebo.g++.4 => log.12Dec18.airebo.g++.4} | 56 +++++++++----------
 ...18.rebo2.g++.1 => log.12Dec18.rebo2.g++.1} | 27 +++++----
 ...18.rebo2.g++.4 => log.12Dec18.rebo2.g++.4} | 27 +++++----
 8 files changed, 167 insertions(+), 171 deletions(-)
 rename examples/airebo/{log.29Jun18.airebo-0-0.g++.1 => log.12Dec18.airebo-0-0.g++.1} (77%)
 rename examples/airebo/{log.29Jun18.airebo-0-0.g++.4 => log.12Dec18.airebo-0-0.g++.4} (76%)
 rename examples/airebo/{log.27Nov18.airebo-m.g++.1 => log.12Dec18.airebo-m.g++.1} (67%)
 rename examples/airebo/{log.27Nov18.airebo-m.g++.4 => log.12Dec18.airebo-m.g++.4} (67%)
 rename examples/airebo/{log.27Nov18.airebo.g++.1 => log.12Dec18.airebo.g++.1} (67%)
 rename examples/airebo/{log.27Nov18.airebo.g++.4 => log.12Dec18.airebo.g++.4} (66%)
 rename examples/airebo/{log.29Jun18.rebo2.g++.1 => log.12Dec18.rebo2.g++.1} (76%)
 rename examples/airebo/{log.29Jun18.rebo2.g++.4 => log.12Dec18.rebo2.g++.4} (76%)

diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.1 b/examples/airebo/log.12Dec18.airebo-0-0.g++.1
similarity index 77%
rename from examples/airebo/log.29Jun18.airebo-0-0.g++.1
rename to examples/airebo/log.12Dec18.airebo-0-0.g++.1
index d61c8e8b34..7efacc2dd7 100644
--- a/examples/airebo/log.29Jun18.airebo-0-0.g++.1
+++ b/examples/airebo/log.12Dec18.airebo-0-0.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (29 Jun 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -16,7 +15,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00136042 secs
+  Time spent = 0.00132823 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -46,31 +45,31 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -138442.83            0   -137177.16    2463.0756 
-      10    179.38448   -137931.29            0   -137174.48    15656.689 
-      20    206.89283   -138047.05            0   -137174.19   -24047.407 
+       0          300   -138442.83            0   -137177.16    2463.0755 
+      10    179.38448   -137931.29            0   -137174.48     15656.69 
+      20    206.89283   -138047.06            0   -137174.19   -24047.407 
       30    150.81289   -137807.48            0   -137171.21   -16524.191 
       40    173.24289   -137902.32            0   -137171.42   -5721.7187 
       50    151.80722   -137812.37            0   -137171.91    3489.8954 
-      60    199.06038    -138013.7            0   -137173.88    17887.024 
+      60    199.06038    -138013.7            0   -137173.88    17887.025 
       70    217.84848   -138093.82            0   -137174.73    -12266.16 
-      80    202.34667   -138029.28            0   -137175.59   -7623.6635 
+      80    202.34667   -138029.28            0   -137175.59   -7623.6634 
       90    194.92367   -137997.12            0   -137174.75   -32277.173 
      100     185.2078   -137954.64            0   -137173.26   -6888.5104 
-Loop time of 5.00753 on 1 procs for 100 steps with 32640 atoms
+Loop time of 4.96876 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.863 ns/day, 27.820 hours/ns, 19.970 timesteps/s
+Performance: 0.869 ns/day, 27.604 hours/ns, 20.126 timesteps/s
 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.4898     | 3.4898     | 3.4898     |   0.0 | 69.69
-Neigh   | 1.4697     | 1.4697     | 1.4697     |   0.0 | 29.35
-Comm    | 0.015885   | 0.015885   | 0.015885   |   0.0 |  0.32
-Output  | 0.00096607 | 0.00096607 | 0.00096607 |   0.0 |  0.02
-Modify  | 0.021901   | 0.021901   | 0.021901   |   0.0 |  0.44
-Other   |            | 0.009297   |            |       |  0.19
+Pair    | 3.4535     | 3.4535     | 3.4535     |   0.0 | 69.50
+Neigh   | 1.4688     | 1.4688     | 1.4688     |   0.0 | 29.56
+Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.30
+Output  | 0.00098944 | 0.00098944 | 0.00098944 |   0.0 |  0.02
+Modify  | 0.021631   | 0.021631   | 0.021631   |   0.0 |  0.44
+Other   |            | 0.008734   |            |       |  0.18
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/airebo/log.29Jun18.airebo-0-0.g++.4 b/examples/airebo/log.12Dec18.airebo-0-0.g++.4
similarity index 76%
rename from examples/airebo/log.29Jun18.airebo-0-0.g++.4
rename to examples/airebo/log.12Dec18.airebo-0-0.g++.4
index 72d6fdd211..e2afb10452 100644
--- a/examples/airebo/log.29Jun18.airebo-0-0.g++.4
+++ b/examples/airebo/log.12Dec18.airebo-0-0.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (29 Jun 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -16,7 +15,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000609159 secs
+  Time spent = 0.000664234 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -46,31 +45,31 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -138442.83            0   -137177.16    2463.0756 
-      10    179.38448   -137931.29            0   -137174.48    15656.689 
-      20    206.89283   -138047.05            0   -137174.19   -24047.407 
+       0          300   -138442.83            0   -137177.16    2463.0755 
+      10    179.38448   -137931.29            0   -137174.48     15656.69 
+      20    206.89283   -138047.06            0   -137174.19   -24047.407 
       30    150.81289   -137807.48            0   -137171.21   -16524.191 
       40    173.24289   -137902.32            0   -137171.42   -5721.7187 
       50    151.80722   -137812.37            0   -137171.91    3489.8954 
-      60    199.06038    -138013.7            0   -137173.88    17887.024 
+      60    199.06038    -138013.7            0   -137173.88    17887.025 
       70    217.84848   -138093.82            0   -137174.73    -12266.16 
-      80    202.34667   -138029.28            0   -137175.59   -7623.6635 
+      80    202.34667   -138029.28            0   -137175.59   -7623.6634 
       90    194.92367   -137997.12            0   -137174.75   -32277.173 
      100     185.2078   -137954.64            0   -137173.26   -6888.5104 
-Loop time of 1.50369 on 4 procs for 100 steps with 32640 atoms
+Loop time of 1.44469 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 2.873 ns/day, 8.354 hours/ns, 66.503 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 2.990 ns/day, 8.026 hours/ns, 69.219 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.92943    | 0.95749    | 0.97327    |   1.8 | 63.68
-Neigh   | 0.456      | 0.46115    | 0.46657    |   0.7 | 30.67
-Comm    | 0.048775   | 0.068415   | 0.10077    |   8.2 |  4.55
-Output  | 0.00044918 | 0.00073665 | 0.0015814  |   0.0 |  0.05
-Modify  | 0.0087936  | 0.0089477  | 0.0091038  |   0.1 |  0.60
-Other   |            | 0.006951   |            |       |  0.46
+Pair    | 0.92215    | 0.93812    | 0.95363    |   1.6 | 64.94
+Neigh   | 0.45592    | 0.45842    | 0.46002    |   0.2 | 31.73
+Comm    | 0.016539   | 0.03352    | 0.050276   |   8.6 |  2.32
+Output  | 0.00043154 | 0.00059217 | 0.001025   |   0.0 |  0.04
+Modify  | 0.0087888  | 0.0090455  | 0.0095809  |   0.3 |  0.63
+Other   |            | 0.004989   |            |       |  0.35
 
 Nlocal:    8160 ave 8163 max 8157 min
 Histogram: 1 1 0 0 0 0 0 0 1 1
diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.1 b/examples/airebo/log.12Dec18.airebo-m.g++.1
similarity index 67%
rename from examples/airebo/log.27Nov18.airebo-m.g++.1
rename to examples/airebo/log.12Dec18.airebo-m.g++.1
index 44d8b9d59c..8042130645 100644
--- a/examples/airebo/log.27Nov18.airebo-m.g++.1
+++ b/examples/airebo/log.12Dec18.airebo-m.g++.1
@@ -1,36 +1,36 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
-units		    metal
-atom_style	    atomic
+units               metal
+atom_style          atomic
 
-read_data	    data.airebo
+read_data           data.airebo
   orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
 
-replicate	    17 16 2
+replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00141144 secs
+  Time spent = 0.00136471 secs
 
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
+neighbor            0.5 bin
+neigh_modify        delay 5 every 1
 
-pair_style	    airebo/morse 3.0 1 1
-pair_coeff	    * * ../../potentials/CH.airebo-m C H
-Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15
+pair_style          airebo/morse 3.0 1 1
+pair_coeff          * * CH.airebo-m C H
+Reading potential file CH.airebo-m with DATE: 2016-03-15
 
-velocity	    all create 300.0 761341
+velocity            all create 300.0 761341
 
-fix		    1 all nve
-timestep	    0.0005
+fix                 1 all nve
+timestep            0.0005
 
-thermo		    10
-run		    100
+thermo              10
+run                 100
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -45,7 +45,7 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -139283.82            0   -138018.14    152.25271 
+       0          300   -139283.82            0   -138018.14    152.25266 
       10    166.76148   -138718.75            0   -138015.19    17412.343 
       20     207.7293   -138891.79            0    -138015.4   -19395.339 
       30    138.54469   -138596.42            0   -138011.92   -11909.248 
@@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press
       70    185.72779   -138799.18            0   -138015.61   -10803.744 
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
-     100    164.05694   -138706.58            0   -138014.44    5157.5516 
-Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms
+     100    164.05694   -138706.58            0   -138014.44    5157.5517 
+Loop time of 64.5779 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.067 ns/day, 358.766 hours/ns, 1.549 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 59.916     | 59.916     | 59.916     |   0.0 | 92.73
-Neigh   | 4.6347     | 4.6347     | 4.6347     |   0.0 |  7.17
-Comm    | 0.025572   | 0.025572   | 0.025572   |   0.0 |  0.04
-Output  | 0.00098896 | 0.00098896 | 0.00098896 |   0.0 |  0.00
-Modify  | 0.022327   | 0.022327   | 0.022327   |   0.0 |  0.03
-Other   |            | 0.01076    |            |       |  0.02
+Pair    | 59.905     | 59.905     | 59.905     |   0.0 | 92.76
+Neigh   | 4.615      | 4.615      | 4.615      |   0.0 |  7.15
+Comm    | 0.024453   | 0.024453   | 0.024453   |   0.0 |  0.04
+Output  | 0.00099945 | 0.00099945 | 0.00099945 |   0.0 |  0.00
+Modify  | 0.021971   | 0.021971   | 0.021971   |   0.0 |  0.03
+Other   |            | 0.01029    |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/airebo/log.27Nov18.airebo-m.g++.4 b/examples/airebo/log.12Dec18.airebo-m.g++.4
similarity index 67%
rename from examples/airebo/log.27Nov18.airebo-m.g++.4
rename to examples/airebo/log.12Dec18.airebo-m.g++.4
index a4cc55211b..1aab3b3544 100644
--- a/examples/airebo/log.27Nov18.airebo-m.g++.4
+++ b/examples/airebo/log.12Dec18.airebo-m.g++.4
@@ -1,36 +1,36 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
-units		    metal
-atom_style	    atomic
+units               metal
+atom_style          atomic
 
-read_data	    data.airebo
+read_data           data.airebo
   orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
 
-replicate	    17 16 2
+replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000637531 secs
+  Time spent = 0.000692129 secs
 
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
+neighbor            0.5 bin
+neigh_modify        delay 5 every 1
 
-pair_style	    airebo/morse 3.0 1 1
-pair_coeff	    * * ../../potentials/CH.airebo-m C H
-Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15
+pair_style          airebo/morse 3.0 1 1
+pair_coeff          * * CH.airebo-m C H
+Reading potential file CH.airebo-m with DATE: 2016-03-15
 
-velocity	    all create 300.0 761341
+velocity            all create 300.0 761341
 
-fix		    1 all nve
-timestep	    0.0005
+fix                 1 all nve
+timestep            0.0005
 
-thermo		    10
-run		    100
+thermo              10
+run                 100
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -45,7 +45,7 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -139283.82            0   -138018.14    152.25271 
+       0          300   -139283.82            0   -138018.14    152.25266 
       10    166.76148   -138718.75            0   -138015.19    17412.343 
       20     207.7293   -138891.79            0    -138015.4   -19395.339 
       30    138.54469   -138596.42            0   -138011.92   -11909.248 
@@ -55,21 +55,21 @@ Step Temp E_pair E_mol TotEng Press
       70    185.72779   -138799.18            0   -138015.61   -10803.744 
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
-     100    164.05694   -138706.58            0   -138014.44    5157.5516 
-Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms
+     100    164.05694   -138706.58            0   -138014.44    5157.5517 
+Loop time of 17.8093 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 timesteps/s
-98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.243 ns/day, 98.940 hours/ns, 5.615 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 15.968     | 16.084     | 16.308     |   3.4 | 88.41
-Neigh   | 1.6017     | 1.6334     | 1.7006     |   3.1 |  8.98
-Comm    | 0.1603     | 0.45122    | 0.59951    |  26.0 |  2.48
-Output  | 0.00042605 | 0.00073195 | 0.0016003  |   0.0 |  0.00
-Modify  | 0.0092106  | 0.010544   | 0.014411   |   2.2 |  0.06
-Other   |            | 0.01193    |            |       |  0.07
+Pair    | 15.932     | 16.012     | 16.082     |   1.5 | 89.91
+Neigh   | 1.5933     | 1.6063     | 1.6173     |   0.7 |  9.02
+Comm    | 0.098741   | 0.17402    | 0.2676     |  16.8 |  0.98
+Output  | 0.00044513 | 0.00074279 | 0.0016048  |   0.0 |  0.00
+Modify  | 0.0088906  | 0.0089375  | 0.008992   |   0.0 |  0.05
+Other   |            | 0.007106   |            |       |  0.04
 
 Nlocal:    8160 ave 8167 max 8153 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
diff --git a/examples/airebo/log.27Nov18.airebo.g++.1 b/examples/airebo/log.12Dec18.airebo.g++.1
similarity index 67%
rename from examples/airebo/log.27Nov18.airebo.g++.1
rename to examples/airebo/log.12Dec18.airebo.g++.1
index 3713c8a8f8..ccc156c15b 100644
--- a/examples/airebo/log.27Nov18.airebo.g++.1
+++ b/examples/airebo/log.12Dec18.airebo.g++.1
@@ -1,36 +1,36 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
-units		    metal
-atom_style	    atomic
+units               metal
+atom_style          atomic
 
-read_data	    data.airebo
+read_data           data.airebo
   orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
 
-replicate	    17 16 2
+replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00144172 secs
+  Time spent = 0.0013268 secs
 
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
+neighbor            0.5 bin
+neigh_modify        delay 5 every 1
 
-pair_style	    airebo 3.0 1 1
-pair_coeff	    * * ../../potentials/CH.airebo C H
-Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+pair_style          airebo 3.0 1 1
+pair_coeff          * * CH.airebo C H
+Reading potential file CH.airebo with DATE: 2011-10-25
 
-velocity	    all create 300.0 761341
+velocity            all create 300.0 761341
 
-fix		    1 all nve
-timestep	    0.0005
+fix                 1 all nve
+timestep            0.0005
 
-thermo		    10
-run		    100
+thermo              10
+run                 100
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -45,31 +45,31 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -139300.72            0   -138035.04    7988.6647 
+       0          300   -139300.72            0   -138035.04    7988.6646 
       10    161.34683    -138712.9            0   -138032.19    33228.921 
       20    208.59504   -138912.79            0   -138032.74   -3211.8806 
       30     139.7513   -138618.85            0   -138029.25    10878.143 
       40    142.14562   -138629.02            0   -138029.32    14601.302 
-      50    114.23401   -138510.95            0      -138029    24691.125 
+      50    114.23401   -138510.95            0      -138029    24691.124 
       60    164.92002      -138726            0   -138030.21    35125.541 
       70    162.15256    -138715.9            0   -138031.79    5658.7946 
       80    157.16184   -138695.77            0   -138032.72    19824.698 
-      90    196.15907   -138860.65            0   -138033.07   -7950.8462 
+      90    196.15907   -138860.65            0   -138033.07   -7950.8463 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 57.9914 on 1 procs for 100 steps with 32640 atoms
+Loop time of 57.482 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.074 ns/day, 322.174 hours/ns, 1.724 timesteps/s
+Performance: 0.075 ns/day, 319.344 hours/ns, 1.740 timesteps/s
 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 53.275     | 53.275     | 53.275     |   0.0 | 91.87
-Neigh   | 4.6548     | 4.6548     | 4.6548     |   0.0 |  8.03
-Comm    | 0.026622   | 0.026622   | 0.026622   |   0.0 |  0.05
-Output  | 0.00097251 | 0.00097251 | 0.00097251 |   0.0 |  0.00
-Modify  | 0.022773   | 0.022773   | 0.022773   |   0.0 |  0.04
-Other   |            | 0.01089    |            |       |  0.02
+Pair    | 52.796     | 52.796     | 52.796     |   0.0 | 91.85
+Neigh   | 4.6286     | 4.6286     | 4.6286     |   0.0 |  8.05
+Comm    | 0.024035   | 0.024035   | 0.024035   |   0.0 |  0.04
+Output  | 0.00098443 | 0.00098443 | 0.00098443 |   0.0 |  0.00
+Modify  | 0.021958   | 0.021958   | 0.021958   |   0.0 |  0.04
+Other   |            | 0.01014    |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -84,4 +84,4 @@ Total # of neighbors = 22217840
 Ave neighs/atom = 680.694
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:59
+Total wall time: 0:00:58
diff --git a/examples/airebo/log.27Nov18.airebo.g++.4 b/examples/airebo/log.12Dec18.airebo.g++.4
similarity index 66%
rename from examples/airebo/log.27Nov18.airebo.g++.4
rename to examples/airebo/log.12Dec18.airebo.g++.4
index 335690684a..fbdd9ed2e1 100644
--- a/examples/airebo/log.27Nov18.airebo.g++.4
+++ b/examples/airebo/log.12Dec18.airebo.g++.4
@@ -1,36 +1,36 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
-units		    metal
-atom_style	    atomic
+units               metal
+atom_style          atomic
 
-read_data	    data.airebo
+read_data           data.airebo
   orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
 
-replicate	    17 16 2
+replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00262594 secs
+  Time spent = 0.000614405 secs
 
-neighbor	    0.5 bin
-neigh_modify	    delay 5 every 1
+neighbor            0.5 bin
+neigh_modify        delay 5 every 1
 
-pair_style	    airebo 3.0 1 1
-pair_coeff	    * * ../../potentials/CH.airebo C H
-Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+pair_style          airebo 3.0 1 1
+pair_coeff          * * CH.airebo C H
+Reading potential file CH.airebo with DATE: 2011-10-25
 
-velocity	    all create 300.0 761341
+velocity            all create 300.0 761341
 
-fix		    1 all nve
-timestep	    0.0005
+fix                 1 all nve
+timestep            0.0005
 
-thermo		    10
-run		    100
+thermo              10
+run                 100
 Neighbor list info ...
   update every 1 steps, delay 5 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -45,31 +45,31 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes
 Step Temp E_pair E_mol TotEng Press 
-       0          300   -139300.72            0   -138035.04    7988.6647 
+       0          300   -139300.72            0   -138035.04    7988.6646 
       10    161.34683    -138712.9            0   -138032.19    33228.921 
       20    208.59504   -138912.79            0   -138032.74   -3211.8806 
       30     139.7513   -138618.85            0   -138029.25    10878.143 
       40    142.14562   -138629.02            0   -138029.32    14601.302 
-      50    114.23401   -138510.95            0      -138029    24691.125 
+      50    114.23401   -138510.95            0      -138029    24691.124 
       60    164.92002      -138726            0   -138030.21    35125.541 
       70    162.15256    -138715.9            0   -138031.79    5658.7946 
       80    157.16184   -138695.77            0   -138032.72    19824.698 
-      90    196.15907   -138860.65            0   -138033.07   -7950.8462 
+      90    196.15907   -138860.65            0   -138033.07   -7950.8463 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 16.4395 on 4 procs for 100 steps with 32640 atoms
+Loop time of 15.9743 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.263 ns/day, 91.331 hours/ns, 6.083 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.270 ns/day, 88.746 hours/ns, 6.260 timesteps/s
+99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 14.263     | 14.349     | 14.483     |   2.3 | 87.28
-Neigh   | 1.6071     | 1.6283     | 1.6636     |   1.7 |  9.90
-Comm    | 0.26261    | 0.43435    | 0.52323    |  16.1 |  2.64
-Output  | 0.00042105 | 0.0007121  | 0.001538   |   0.0 |  0.00
-Modify  | 0.00898    | 0.009112   | 0.0093675  |   0.2 |  0.06
-Other   |            | 0.0184     |            |       |  0.11
+Pair    | 14.13      | 14.185     | 14.258     |   1.3 | 88.80
+Neigh   | 1.5945     | 1.6093     | 1.6237     |   0.9 | 10.07
+Comm    | 0.075436   | 0.16329    | 0.23273    |  14.3 |  1.02
+Output  | 0.00041533 | 0.00069332 | 0.0014405  |   0.0 |  0.00
+Modify  | 0.0089853  | 0.0090484  | 0.0091338  |   0.1 |  0.06
+Other   |            | 0.007319   |            |       |  0.05
 
 Nlocal:    8160 ave 8174 max 8146 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
diff --git a/examples/airebo/log.29Jun18.rebo2.g++.1 b/examples/airebo/log.12Dec18.rebo2.g++.1
similarity index 76%
rename from examples/airebo/log.29Jun18.rebo2.g++.1
rename to examples/airebo/log.12Dec18.rebo2.g++.1
index 54c87ab474..83c3a8ebea 100644
--- a/examples/airebo/log.29Jun18.rebo2.g++.1
+++ b/examples/airebo/log.12Dec18.rebo2.g++.1
@@ -1,5 +1,4 @@
-LAMMPS (29 Jun 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -16,7 +15,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00153542 secs
+  Time spent = 0.0013907 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -50,27 +49,27 @@ Step Temp E_pair E_mol TotEng Press
       10    179.37985   -137931.27            0   -137174.48    15655.936 
       20    206.87654   -138046.99            0   -137174.19   -24042.627 
       30    150.80122   -137807.43            0   -137171.21   -16524.118 
-      40    173.24945   -137902.35            0   -137171.42   -5716.9118 
+      40    173.24945   -137902.35            0   -137171.42   -5716.9119 
       50    151.80455   -137812.36            0   -137171.91    3480.4584 
       60    199.08777   -138013.82            0   -137173.88    17881.372 
       70    217.85748   -138093.86            0   -137174.73   -12270.999 
-      80    202.37482   -138029.39            0   -137175.59    -7622.732 
+      80    202.37482   -138029.39            0   -137175.59   -7622.7319 
       90    194.90628   -137997.05            0   -137174.75   -32267.471 
      100    185.17818   -137954.51            0   -137173.26   -6901.7499 
-Loop time of 5.03541 on 1 procs for 100 steps with 32640 atoms
+Loop time of 4.96341 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.858 ns/day, 27.975 hours/ns, 19.859 timesteps/s
-99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.870 ns/day, 27.574 hours/ns, 20.147 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.5083     | 3.5083     | 3.5083     |   0.0 | 69.67
-Neigh   | 1.4785     | 1.4785     | 1.4785     |   0.0 | 29.36
-Comm    | 0.016176   | 0.016176   | 0.016176   |   0.0 |  0.32
-Output  | 0.0009644  | 0.0009644  | 0.0009644  |   0.0 |  0.02
-Modify  | 0.02224    | 0.02224    | 0.02224    |   0.0 |  0.44
-Other   |            | 0.009286   |            |       |  0.18
+Pair    | 3.4476     | 3.4476     | 3.4476     |   0.0 | 69.46
+Neigh   | 1.4692     | 1.4692     | 1.4692     |   0.0 | 29.60
+Comm    | 0.015226   | 0.015226   | 0.015226   |   0.0 |  0.31
+Output  | 0.00098777 | 0.00098777 | 0.00098777 |   0.0 |  0.02
+Modify  | 0.021646   | 0.021646   | 0.021646   |   0.0 |  0.44
+Other   |            | 0.008718   |            |       |  0.18
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/airebo/log.29Jun18.rebo2.g++.4 b/examples/airebo/log.12Dec18.rebo2.g++.4
similarity index 76%
rename from examples/airebo/log.29Jun18.rebo2.g++.4
rename to examples/airebo/log.12Dec18.rebo2.g++.4
index b7d63dd2e5..f38f484238 100644
--- a/examples/airebo/log.29Jun18.rebo2.g++.4
+++ b/examples/airebo/log.12Dec18.rebo2.g++.4
@@ -1,5 +1,4 @@
-LAMMPS (29 Jun 2018)
-OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
+LAMMPS (12 Dec 2018)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -16,7 +15,7 @@ replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00151467 secs
+  Time spent = 0.000644684 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
@@ -50,27 +49,27 @@ Step Temp E_pair E_mol TotEng Press
       10    179.37985   -137931.27            0   -137174.48    15655.936 
       20    206.87654   -138046.99            0   -137174.19   -24042.627 
       30    150.80122   -137807.43            0   -137171.21   -16524.118 
-      40    173.24945   -137902.35            0   -137171.42   -5716.9118 
+      40    173.24945   -137902.35            0   -137171.42   -5716.9119 
       50    151.80455   -137812.36            0   -137171.91    3480.4584 
       60    199.08777   -138013.82            0   -137173.88    17881.372 
       70    217.85748   -138093.86            0   -137174.73   -12270.999 
-      80    202.37482   -138029.39            0   -137175.59    -7622.732 
+      80    202.37482   -138029.39            0   -137175.59   -7622.7319 
       90    194.90628   -137997.05            0   -137174.75   -32267.471 
      100    185.17818   -137954.51            0   -137173.26   -6901.7499 
-Loop time of 1.49632 on 4 procs for 100 steps with 32640 atoms
+Loop time of 1.4517 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 2.887 ns/day, 8.313 hours/ns, 66.831 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 2.976 ns/day, 8.065 hours/ns, 68.885 timesteps/s
+99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.93275    | 0.95717    | 0.97367    |   1.6 | 63.97
-Neigh   | 0.45634    | 0.46084    | 0.46749    |   0.6 | 30.80
-Comm    | 0.038283   | 0.062074   | 0.090508   |   7.6 |  4.15
-Output  | 0.00046492 | 0.00072992 | 0.0015128  |   0.0 |  0.05
-Modify  | 0.0088651  | 0.0090639  | 0.0093012  |   0.2 |  0.61
-Other   |            | 0.006436   |            |       |  0.43
+Pair    | 0.92079    | 0.93883    | 0.95524    |   1.6 | 64.67
+Neigh   | 0.45826    | 0.46013    | 0.46316    |   0.3 | 31.70
+Comm    | 0.02183    | 0.038046   | 0.052974   |   7.5 |  2.62
+Output  | 0.00044131 | 0.00057179 | 0.00093198 |   0.0 |  0.04
+Modify  | 0.0088243  | 0.0089917  | 0.0092998  |   0.2 |  0.62
+Other   |            | 0.005127   |            |       |  0.35
 
 Nlocal:    8160 ave 8163 max 8157 min
 Histogram: 1 1 0 0 0 0 0 0 1 1

From 7a2d326103b111c6282e128d2c617a4af461237b Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 8 Jan 2019 09:19:49 -0700
Subject: [PATCH 025/311] Commit JT 010819 - commit before co

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

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

From 58905525bfa26e76ef85d87dadff706cb751d098 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 6 Feb 2019 14:42:37 -0700
Subject: [PATCH 026/311] Add team-based calcs to some KOKKOS package
 pair_styles

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

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

From 0a02097e20354223d2f0a0c52618d125c22f314d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 25 Feb 2019 08:39:54 -0700
Subject: [PATCH 027/311] Add squashed comm forward for Kokkos

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

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

From 85a14ebcb8fde53d5398671cb4f38990710d0346 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 25 Feb 2019 09:17:34 -0700
Subject: [PATCH 028/311] Fix issue with comm squash

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

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

From 5d8e3c6cb4d054f963d9319373ab2b43116b7d82 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 28 Feb 2019 10:14:35 -0700
Subject: [PATCH 029/311] Optimize reneighbor for small systems

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

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

From ff7276e494082d9fca6f766469f826b378970836 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 7 Mar 2019 08:56:13 -0700
Subject: [PATCH 030/311] Clean up the fused comm

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

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

From e422e886de5a719a49c9974b92ce9193bcd1de1e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 8 Mar 2019 11:33:29 -0700
Subject: [PATCH 031/311] Add error check for team on and full neighborlist

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

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

From aecef752e8beee76465feb03c05276235dd41952 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 11 Mar 2019 13:41:20 -0600
Subject: [PATCH 032/311] Remove unnecessary data movement in fix_nve_kokkos

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

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

From b51d06b3ea598eab8114337e136b3591a2e01582 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 12 Mar 2019 15:33:28 -0600
Subject: [PATCH 033/311] Change default binsize for Kokkos if running on GPUs

---
 src/KOKKOS/neighbor_kokkos.cpp | 9 +++++++++
 src/KOKKOS/neighbor_kokkos.h   | 1 +
 src/neighbor.cpp               | 3 +++
 src/neighbor.h                 | 1 +
 4 files changed, 14 insertions(+)

diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 6cd5c4e6e5..7aaeda4b37 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -30,6 +30,7 @@
 #include "style_nstencil.h"
 #include "style_npair.h"
 #include "style_ntopo.h"
+#include "comm.h"
 
 using namespace LAMMPS_NS;
 
@@ -359,6 +360,14 @@ void NeighborKokkos::modify_mol_intra_grow_kokkos(){
   k_ex_mol_intra.modify<LMPHostType>();
 }
 
+/* ---------------------------------------------------------------------- */
+void NeighborKokkos::set_binsize_kokkos() {
+  if (!binsizeflag && lmp->kokkos->ngpu > 0) {
+    binsize_user = cutneighmax;
+    binsizeflag = 1;
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 void NeighborKokkos::init_topology() {
diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h
index 5c98c4d26d..3829502c0d 100644
--- a/src/KOKKOS/neighbor_kokkos.h
+++ b/src/KOKKOS/neighbor_kokkos.h
@@ -87,6 +87,7 @@ class NeighborKokkos : public Neighbor {
   void modify_ex_group_grow_kokkos();
   void modify_mol_group_grow_kokkos();
   void modify_mol_intra_grow_kokkos();
+  void set_binsize_kokkos();
 };
 
 }
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 84494bfbc5..2dc65541e4 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -471,6 +471,9 @@ void Neighbor::init()
     error->warning(FLERR,"Neighbor exclusions used with KSpace solver "
                    "may give inconsistent Coulombic energies");
 
+  if (lmp->kokkos)
+    set_binsize_kokkos();
+
   // ------------------------------------------------------------------
   // create pairwise lists
   // one-time call to init_styles() to scan style files and setup
diff --git a/src/neighbor.h b/src/neighbor.h
index 751beeae4b..ffe181313b 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -233,6 +233,7 @@ class Neighbor : protected Pointers {
   virtual void init_ex_bit_kokkos() {}
   virtual void init_ex_mol_bit_kokkos() {}
   virtual void grow_ex_mol_intra_kokkos() {}
+  virtual void set_binsize_kokkos() {}
 };
 
 namespace NeighConst {

From 0d73fe99fd94c35a3c894c4ab1d4c26ec51aea5b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 12 Mar 2019 15:34:12 -0600
Subject: [PATCH 034/311] Update Kokkos docs

---
 doc/src/Speed_kokkos.txt |  4 ++--
 doc/src/package.txt      | 44 ++++++++++++++++++++--------------------
 2 files changed, 24 insertions(+), 24 deletions(-)

diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index ef193d7401..d04f8ac6f1 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -242,13 +242,13 @@ pairwise and bonded interactions, along with threaded communication.
 When running on Maxwell or Kepler GPUs, this will typically be
 best. For Pascal GPUs, using "half" neighbor lists and setting the
 Newton flag to "on" may be faster. For many pair styles, setting the
-neighbor binsize equal to the ghost atom cutoff will give speedup.
+neighbor binsize equal to twice the CPU default value will give speedup,
+which is the default when running on GPUs.
 Use the "-pk kokkos" "command-line switch"_Run_options.html to change
 the default "package kokkos"_package.html options. See its doc page
 for details and default settings. Experimenting with its options can
 provide a speed-up for specific calculations. For example:
 
-mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos binsize 2.8 -in in.lj      # Set binsize = neighbor ghost cutoff
 mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj      # Newton on, half neighbor list, set binsize = neighbor ghost cutoff :pre
 
 NOTE: For good performance of the KOKKOS package on GPUs, you must
diff --git a/doc/src/package.txt b/doc/src/package.txt
index c226d7942f..89cfd03f5f 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -450,20 +450,20 @@ computation is done, but less communication.  However, when running in
 MPI-only mode with 1 thread per MPI task, a value of {on} will
 typically be faster, just as it is for non-accelerated pair styles.
 
-The {binsize} keyword sets the size of bins used to bin atoms in
-neighbor list builds.  The same value can be set by the "neigh_modify
-binsize"_neigh_modify.html command.  Making it an option in the
-package kokkos command allows it to be set from the command line.  The
-default value is 0.0, which means the LAMMPS default will be used,
-which is bins = 1/2 the size of the pairwise cutoff + neighbor skin
-distance.  This is fine when neighbor lists are built on the CPU.  For
-GPU builds, a 2x larger binsize equal to the pairwise cutoff +
-neighbor skin, is often faster, which can be set by this keyword.
-Note that if you use a longer-than-usual pairwise cutoff, e.g. to
-allow for a smaller fraction of KSpace work with a "long-range
-Coulombic solver"_kspace_style.html because the GPU is faster at
-performing pairwise interactions, then this rule of thumb may give too
-large a binsize.
+The {binsize} keyword sets the size of bins used to bin atoms in 
+neighbor list builds. The same value can be set by the "neigh_modify 
+binsize"_neigh_modify.html command. Making it an option in the package 
+kokkos command allows it to be set from the command line. The default 
+value for CPUs is 0.0, which means the LAMMPS default will be used, 
+which is bins = 1/2 the size of the pairwise cutoff + neighbor skin 
+distance. This is fine when neighbor lists are built on the CPU. For GPU 
+builds, a 2x larger binsize equal to the pairwise cutoff + neighbor skin 
+is often faster, which is the default. Note that if you use a 
+longer-than-usual pairwise cutoff, e.g. to allow for a smaller fraction 
+of KSpace work with a "long-range Coulombic solver"_kspace_style.html 
+because the GPU is faster at performing pairwise interactions, then this 
+rule of thumb may give too large a binsize and the default should be 
+overridden with a smaller value. 
 
 The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} keywords determine
 whether the host or device performs the packing and unpacking of data
@@ -623,14 +623,14 @@ not used, you must invoke the package intel command in your input
 script or or via the "-pk intel" "command-line
 switch"_Run_options.html.
 
-For the KOKKOS package, the option defaults neigh = full, neigh/qeq =
-full, newton = off, binsize = 0.0, and comm = device, gpu/direct = on.
-When LAMMPS can safely detect, that GPU-direct is not available, the
-default value of gpu/direct becomes "off".
-These settings are made automatically by the required "-k on"
-"command-line switch"_Run_options.html. You can change them by
-using the package kokkos command in your input script or via the
-"-pk kokkos command-line switch"_Run_options.html.
+For the KOKKOS package, the option defaults neigh = full, neigh/qeq = 
+full, newton = off, binsize for CPUs = 0.0, binsize for GPUs = 2x LAMMPS 
+default value, and comm = device, gpu/direct = on. When LAMMPS can 
+safely detect, that GPU-direct is not available, the default value of 
+gpu/direct becomes "off". These settings are made automatically by the 
+required "-k on" "command-line switch"_Run_options.html. You can change 
+them by using the package kokkos command in your input script or via the 
+"-pk kokkos command-line switch"_Run_options.html. 
 
 For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if

From 71a622724042151cb2c861a69ce1209cc0de58ff Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 14 Mar 2019 15:43:50 -0600
Subject: [PATCH 035/311] Optimize KOKKOS package for small system sizes

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

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

From 179026dd44108f78b600ecb957be5039bdcb7c82 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 14 Mar 2019 17:13:12 -0600
Subject: [PATCH 036/311] Reduce GPU data movement in npair_kokkos

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

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

From 8c4baac3f10b7d2c505a9ffe73c22bdd7e8656ee Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 15 Mar 2019 14:25:24 -0600
Subject: [PATCH 037/311] Only copy force on ghost atoms if newton on

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

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

From 36836598b1a4bbe76fac874274ae9d5f1dc635b9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 10:45:14 -0600
Subject: [PATCH 038/311] Reduce data transfer in exchange

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

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

From b50ef59a199346141ae06bea6e474fb5ade762bd Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 13:17:32 -0600
Subject: [PATCH 039/311] Optimize Kokkos comm for small systems

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

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

From e2d28f5160d9f58c1519ee40fd289c8918f1383a Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 18 Mar 2019 15:27:35 -0600
Subject: [PATCH 040/311] Only copy pbc info in comm setup

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

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

From 08273c40d7489c7015b600ff7b9b5f4a7d029313 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 19 Mar 2019 14:29:45 -0600
Subject: [PATCH 041/311] Fix compile issue in comm_kokkos

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

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

From d1e751d717752927b33b53fd2f613b8bd02288b7 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 14:32:03 -0600
Subject: [PATCH 042/311] Fix thread safety issue in fused forward comm

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

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

From 1f44dc2498366b80c0e0b0f36424728a2c98cf0f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 15:01:47 -0600
Subject: [PATCH 043/311] Remove unused array in comm_kokkos

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

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

From 744a8215dd4c2bd29c6b056a142f88e756213675 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 20 Mar 2019 15:08:08 -0600
Subject: [PATCH 044/311] Fix compile error in comm_kokkos and indent in
 atom_vec_kokkos

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

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

From c3adfcbc155859f4313503a0e1acef5c71d84b0b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 21 Mar 2019 08:56:12 -0600
Subject: [PATCH 045/311] Add missing sync in comm_kokkos

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

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

From f2ef02b6d94603b1902774dbddf488a1fd06522b Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 21 Mar 2019 09:27:18 -0600
Subject: [PATCH 046/311] Comm exchange is a no-op for 1 MPI rank

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

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

From 2fbf86a58d64a85d4d2b42d47c0cd03155d076c8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:50:26 -0400
Subject: [PATCH 047/311] add support for creating packages_*.h files in
 conventional make

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

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

From 916600104111cd0fa37623975a4ffde0db0d1a6c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:55:00 -0400
Subject: [PATCH 048/311] add code to allow reporting which styles are part of
 what package

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

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

From d640c712f8df0b8718e894b4f141ae8122ff63ea Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 20:55:39 -0400
Subject: [PATCH 049/311] apply new utility function to most places creating
 new styles

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

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

From 6ee002d6cf8fe2687ccac2bea05846360273f3ef Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 7 Apr 2019 22:32:31 -0400
Subject: [PATCH 050/311] add cmake support for enhanced missing style error
 reports

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

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

From dc40886d23ff7b3abe3ac1ed73f1805d660e9ef5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 06:40:39 -0400
Subject: [PATCH 051/311] improve comments and formatting

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

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

From f2113ab04a9df11c71f0d5d7f306e8db15b50e0c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 07:16:22 -0400
Subject: [PATCH 052/311] update manual and headers for updated error message

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

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

From 77d80c84c9d98320adf024b7ed0824be755f58c4 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 12:37:49 -0600
Subject: [PATCH 053/311] Change defaults for KOKKOS package

---
 src/KOKKOS/kokkos.cpp | 41 +++++++++++++++++++++--------------------
 src/KOKKOS/kokkos.h   |  2 ++
 2 files changed, 23 insertions(+), 20 deletions(-)

diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 295fddc6e7..d6a67188bb 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -182,16 +182,28 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // default settings for package kokkos command
 
-  neighflag = FULL;
-  neighflag_qeq = FULL;
-  neighflag_qeq_set = 0;
-  exchange_comm_classic = 0;
-  forward_comm_classic = 0;
-  reverse_comm_classic = 0;
-  exchange_comm_on_host = 0;
-  forward_comm_on_host = 0;
-  reverse_comm_on_host = 0;
+  binsize = 0.0;
   gpu_direct_flag = 1;
+  if (ngpu > 0) {
+    neighflag = FULL;
+    neighflag_qeq = FULL;
+    neighflag_qeq_set = 0;
+    newtonflag = 0;
+    exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
+    exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
+  } else {
+    if (num_threads > 1) {
+      neighflag = HALFTHREAD;
+      neighflag_qeq = HALFTHREAD;
+    } else {
+      neighflag = HALF;
+      neighflag_qeq = HALF;
+    }
+    neighflag_qeq_set = 0;
+    newtonflag = 1;
+    exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
+    exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
+  }
 
 #if KOKKOS_USE_CUDA
   // only if we can safely detect, that GPU-direct is not available, change default
@@ -218,17 +230,6 @@ KokkosLMP::~KokkosLMP()
 
 void KokkosLMP::accelerator(int narg, char **arg)
 {
-  // defaults
-
-  neighflag = FULL;
-  neighflag_qeq = FULL;
-  neighflag_qeq_set = 0;
-  int newtonflag = 0;
-  double binsize = 0.0;
-  exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-  exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
-  gpu_direct_flag = 1;
-
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"neigh") == 0) {
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index cd429d5c1c..74a10883f6 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -36,6 +36,8 @@ class KokkosLMP : protected Pointers {
   int numa;
   int auto_sync;
   int gpu_direct_flag;
+  int newtonflag;
+  double binsize;
 
   KokkosLMP(class LAMMPS *, int, char **);
   ~KokkosLMP();

From 2bb69773d3bf7e342ce4747281027684fad34ecf Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 13:07:29 -0600
Subject: [PATCH 054/311] Update Kokkos docs

---
 doc/src/Build_extras.txt |   5 +-
 doc/src/Speed_kokkos.txt |  61 +++++++--------
 doc/src/package.txt      | 164 ++++++++++++++++++++-------------------
 3 files changed, 115 insertions(+), 115 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 17d18243f2..3b9da2db39 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -247,7 +247,10 @@ Maxwell50 = NVIDIA Maxwell generation CC 5.0
 Maxwell52 = NVIDIA Maxwell generation CC 5.2
 Maxwell53 = NVIDIA Maxwell generation CC 5.3
 Pascal60 = NVIDIA Pascal generation CC 6.0
-Pascal61 = NVIDIA Pascal generation CC 6.1 :ul
+Pascal61 = NVIDIA Pascal generation CC 6.1
+Volta70 = NVIDIA Volta generation CC 7.0
+Volta72 = NVIDIA Volta generation CC 7.2
+Turing75 = NVIDIA Turing generation CC 7.5 :ul
 
 [CMake build]:
 
diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index d04f8ac6f1..1750d2400f 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -111,16 +111,10 @@ Makefile.kokkos_mpi_only) will give better performance than the OpenMP
 back end (i.e. Makefile.kokkos_omp) because some of the overhead to make
 the code thread-safe is removed.
 
-NOTE: The default for the "package kokkos"_package.html command is to
-use "full" neighbor lists and set the Newton flag to "off" for both
-pairwise and bonded interactions. However, when running on CPUs, it
-will typically be faster to use "half" neighbor lists and set the
-Newton flag to "on", just as is the case for non-accelerated pair
-styles. It can also be faster to use non-threaded communication.  Use
-the "-pk kokkos" "command-line switch"_Run_options.html to change the
-default "package kokkos"_package.html options. See its doc page for
-details and default settings. Experimenting with its options can
-provide a speed-up for specific calculations. For example:
+NOTE: Use the "-pk kokkos" "command-line switch"_Run_options.html to 
+change the default "package kokkos"_package.html options. See its doc 
+page for details and default settings. Experimenting with its options 
+can provide a speed-up for specific calculations. For example: 
 
 mpirun -np 16 lmp_kokkos_mpi_only -k on -sf kk -pk kokkos newton on neigh half comm no -in in.lj       # Newton on, Half neighbor list, non-threaded comm :pre
 
@@ -190,19 +184,18 @@ tasks/node. The "-k on t Nt" command-line switch sets the number of
 threads/task as Nt. The product of these two values should be N, i.e.
 256 or 264.
 
-NOTE: The default for the "package kokkos"_package.html command is to
-use "full" neighbor lists and set the Newton flag to "off" for both
-pairwise and bonded interactions. When running on KNL, this will
-typically be best for pair-wise potentials. For many-body potentials,
-using "half" neighbor lists and setting the Newton flag to "on" may be
-faster. It can also be faster to use non-threaded communication.  Use
-the "-pk kokkos" "command-line switch"_Run_options.html to change the
-default "package kokkos"_package.html options. See its doc page for
-details and default settings. Experimenting with its options can
-provide a speed-up for specific calculations. For example:
+NOTE: The default for the "package kokkos"_package.html command when 
+running on KNL is to use "half" neighbor lists and set the Newton flag 
+to "on" for both pairwise and bonded interactions. This will typically 
+be best for many-body potentials. For simpler pair-wise potentials, it 
+may be faster to use a "full" neighbor list with Newton flag to "off". 
+Use the "-pk kokkos" "command-line switch"_Run_options.html to change 
+the default "package kokkos"_package.html options. See its doc page for 
+details and default settings. Experimenting with its options can provide 
+a speed-up for specific calculations. For example: 
 
-mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm no -in in.lj      #  Newton off, full neighbor list, non-threaded comm
-mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton on neigh half comm no -in in.reax      # Newton on, half neighbor list, non-threaded comm :pre
+mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.lj      #  Newton on, half neighbor list, threaded comm
+mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.reax      # Newton off, full neighbor list, non-threaded comm :pre
 
 NOTE: MPI tasks and threads should be bound to cores as described
 above for CPUs.
@@ -236,18 +229,18 @@ one or more nodes, each with two GPUs:
 mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj          # 1 node,   2 MPI tasks/node, 2 GPUs/node
 mpirun -np 32 -ppn 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -in in.lj  # 16 nodes, 2 MPI tasks/node, 2 GPUs/node (32 GPUs total) :pre
 
-NOTE: The default for the "package kokkos"_package.html command is to
-use "full" neighbor lists and set the Newton flag to "off" for both
-pairwise and bonded interactions, along with threaded communication.
-When running on Maxwell or Kepler GPUs, this will typically be
-best. For Pascal GPUs, using "half" neighbor lists and setting the
-Newton flag to "on" may be faster. For many pair styles, setting the
-neighbor binsize equal to twice the CPU default value will give speedup,
-which is the default when running on GPUs.
-Use the "-pk kokkos" "command-line switch"_Run_options.html to change
-the default "package kokkos"_package.html options. See its doc page
-for details and default settings. Experimenting with its options can
-provide a speed-up for specific calculations. For example:
+NOTE: The default for the "package kokkos"_package.html command when 
+running on GPUs is to use "full" neighbor lists and set the Newton flag 
+to "off" for both pairwise and bonded interactions, along with threaded 
+communication. When running on Maxwell or Kepler GPUs, this will 
+typically be best. For Pascal GPUs, using "half" neighbor lists and 
+setting the Newton flag to "on" may be faster. For many pair styles, 
+setting the neighbor binsize equal to twice the CPU default value will 
+give speedup, which is the default when running on GPUs. Use the "-pk 
+kokkos" "command-line switch"_Run_options.html to change the default 
+"package kokkos"_package.html options. See its doc page for details and 
+default settings. Experimenting with its options can provide a speed-up 
+for specific calculations. For example: 
 
 mpirun -np 2 lmp_kokkos_cuda_openmpi -k on g 2 -sf kk -pk kokkos newton on neigh half binsize 2.8 -in in.lj      # Newton on, half neighbor list, set binsize = neighbor ghost cutoff :pre
 
diff --git a/doc/src/package.txt b/doc/src/package.txt
index 89cfd03f5f..94ee93a743 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -64,7 +64,7 @@ args = arguments specific to the style :l
       {no_affinity} values = none
   {kokkos} args = keyword value ...
     zero or more keyword/value pairs may be appended
-    keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse}
+    keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct}
       {neigh} value = {full} or {half}
         full = full neighbor list
         half = half neighbor list built in thread-safe manner
@@ -72,7 +72,7 @@ args = arguments specific to the style :l
         full = full neighbor list
         half = half neighbor list built in thread-safe manner
       {newton} = {off} or {on}
-        off = set Newton pairwise and bonded flags off (default)
+        off = set Newton pairwise and bonded flags off
         on = set Newton pairwise and bonded flags on
       {binsize} value = size
         size = bin size for neighbor list construction (distance units)
@@ -422,33 +422,35 @@ processes/threads used for LAMMPS.
 
 :line
 
-The {kokkos} style invokes settings associated with the use of the
-KOKKOS package.
+The {kokkos} style invokes settings associated with the use of the 
+KOKKOS package. 
 
-All of the settings are optional keyword/value pairs.  Each has a
-default value as listed below.
+All of the settings are optional keyword/value pairs. Each has a default 
+value as listed below. 
 
-The {neigh} keyword determines how neighbor lists are built.  A value
-of {half} uses a thread-safe variant of half-neighbor lists,
-the same as used by most pair styles in LAMMPS.
+The {neigh} keyword determines how neighbor lists are built. A value of 
+{half} uses a thread-safe variant of half-neighbor lists, the same as 
+used by most pair styles in LAMMPS, which is the default when running on 
+CPUs (i.e. CUDA backend not enabled). 
 
-A value of {full} uses a full neighbor lists and is the default.  This
-performs twice as much computation as the {half} option, however that
-is often a win because it is thread-safe and doesn't require atomic
-operations in the calculation of pair forces.  For that reason, {full}
-is the default setting.  However, when running in MPI-only mode with 1
-thread per MPI task, {half} neighbor lists will typically be faster,
-just as it is for non-accelerated pair styles. Similarly, the {neigh/qeq}
-keyword determines how neighbor lists are built for "fix qeq/reax/kk"_fix_qeq_reax.html.
-If not explicitly set, the value of {neigh/qeq} will match {neigh}.
+A value of {full} uses a full neighbor lists and is the default when 
+running on GPUs. This performs twice as much computation as the {half} 
+option, however that is often a win because it is thread-safe and 
+doesn't require atomic operations in the calculation of pair forces. For 
+that reason, {full} is the default setting for GPUs. However, when 
+running on CPUs, a {half} neighbor list is the default because it are 
+often faster, just as it is for non-accelerated pair styles. Similarly, 
+the {neigh/qeq} keyword determines how neighbor lists are built for "fix 
+qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of 
+{neigh/qeq} will match {neigh}. 
 
-The {newton} keyword sets the Newton flags for pairwise and bonded
-interactions to {off} or {on}, the same as the "newton"_newton.html
-command allows.  The default is {off} because this will almost always
-give better performance for the KOKKOS package.  This means more
-computation is done, but less communication.  However, when running in
-MPI-only mode with 1 thread per MPI task, a value of {on} will
-typically be faster, just as it is for non-accelerated pair styles.
+The {newton} keyword sets the Newton flags for pairwise and bonded 
+interactions to {off} or {on}, the same as the "newton"_newton.html 
+command allows. The default for GPUs is {off} because this will almost 
+always give better performance for the KOKKOS package. This means more 
+computation is done, but less communication. However, when running on 
+CPUs a value of {on} is the deafult since it can often be faster, just 
+as it is for non-accelerated pair styles 
 
 The {binsize} keyword sets the size of bins used to bin atoms in 
 neighbor list builds. The same value can be set by the "neigh_modify 
@@ -465,58 +467,58 @@ because the GPU is faster at performing pairwise interactions, then this
 rule of thumb may give too large a binsize and the default should be 
 overridden with a smaller value. 
 
-The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} keywords determine
-whether the host or device performs the packing and unpacking of data
-when communicating per-atom data between processors.  "Exchange"
-communication happens only on timesteps that neighbor lists are
-rebuilt.  The data is only for atoms that migrate to new processors.
-"Forward" communication happens every timestep. "Reverse" communication
-happens every timestep if the {newton} option is on.  The data is for atom
-coordinates and any other atom properties that needs to be updated for
-ghost atoms owned by each processor.
+The {comm} and {comm/exchange} and {comm/forward} and {comm/reverse} 
+keywords determine whether the host or device performs the packing and 
+unpacking of data when communicating per-atom data between processors. 
+"Exchange" communication happens only on timesteps that neighbor lists 
+are rebuilt. The data is only for atoms that migrate to new processors. 
+"Forward" communication happens every timestep. "Reverse" communication 
+happens every timestep if the {newton} option is on. The data is for 
+atom coordinates and any other atom properties that needs to be updated 
+for ghost atoms owned by each processor. 
 
-The {comm} keyword is simply a short-cut to set the same value
-for both the {comm/exchange} and {comm/forward} and {comm/reverse} keywords.
+The {comm} keyword is simply a short-cut to set the same value for both 
+the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. 
 
-The value options for all 3 keywords are {no} or {host} or {device}.
-A value of {no} means to use the standard non-KOKKOS method of
-packing/unpacking data for the communication.  A value of {host} means
-to use the host, typically a multi-core CPU, and perform the
-packing/unpacking in parallel with threads.  A value of {device}
-means to use the device, typically a GPU, to perform the
-packing/unpacking operation.
+The value options for all 3 keywords are {no} or {host} or {device}. A 
+value of {no} means to use the standard non-KOKKOS method of 
+packing/unpacking data for the communication. A value of {host} means to 
+use the host, typically a multi-core CPU, and perform the 
+packing/unpacking in parallel with threads. A value of {device} means to 
+use the device, typically a GPU, to perform the packing/unpacking 
+operation. 
 
-The optimal choice for these keywords depends on the input script and
-the hardware used.  The {no} value is useful for verifying that the
-Kokkos-based {host} and {device} values are working correctly.
-It may also be the fastest choice when using Kokkos styles in
-MPI-only mode (i.e. with a thread count of 1).
+The optimal choice for these keywords depends on the input script and 
+the hardware used. The {no} value is useful for verifying that the 
+Kokkos-based {host} and {device} values are working correctly. It is the 
+default when running on CPUs since it is usually the fastest. 
 
-When running on CPUs or Xeon Phi, the {host} and {device} values work
-identically.  When using GPUs, the {device} value will typically be
-optimal if all of your styles used in your input script are supported
-by the KOKKOS package.  In this case data can stay on the GPU for many
-timesteps without being moved between the host and GPU, if you use the
-{device} value.  This requires that your MPI is able to access GPU
-memory directly.  Currently that is true for OpenMPI 1.8 (or later
-versions), Mvapich2 1.9 (or later), and CrayMPI.  If your script uses
-styles (e.g. fixes) which are not yet supported by the KOKKOS package,
-then data has to be move between the host and device anyway, so it is
-typically faster to let the host handle communication, by using the
-{host} value.  Using {host} instead of {no} will enable use of
-multiple threads to pack/unpack communicated data.
+When running on CPUs or Xeon Phi, the {host} and {device} values work 
+identically. When using GPUs, the {device} value is the default since it 
+will typically be optimal if all of your styles used in your input 
+script are supported by the KOKKOS package. In this case data can stay 
+on the GPU for many timesteps without being moved between the host and 
+GPU, if you use the {device} value. This requires that your MPI is able 
+to access GPU memory directly. Currently that is true for OpenMPI 1.8 
+(or later versions), Mvapich2 1.9 (or later), and CrayMPI. If your 
+script uses styles (e.g. fixes) which are not yet supported by the 
+KOKKOS package, then data has to be move between the host and device 
+anyway, so it is typically faster to let the host handle communication, 
+by using the {host} value. Using {host} instead of {no} will enable use 
+of multiple threads to pack/unpack communicated data. 
 
-The {gpu/direct} keyword chooses whether GPU-direct will be used. When
-this keyword is set to {on}, buffers in GPU memory are passed directly
-through MPI send/receive calls. This reduces overhead of first copying
-the data to the host CPU. However GPU-direct is not supported on all
-systems, which can lead to segmentation faults and would require
-using a value of {off}. If LAMMPS can safely detect that GPU-direct is
-not available (currently only possible with OpenMPI v2.0.0 or later),
-then the {gpu/direct} keyword is automatically set to {off} by default.
-When the {gpu/direct} keyword is set to {off} while any of the {comm}
-keywords are set to {device}, the value for these {comm} keywords will
-be automatically changed to {host}.
+The {gpu/direct} keyword chooses whether GPU-direct will be used. When 
+this keyword is set to {on}, buffers in GPU memory are passed directly 
+through MPI send/receive calls. This reduces overhead of first copying 
+the data to the host CPU. However GPU-direct is not supported on all 
+systems, which can lead to segmentation faults and would require using a 
+value of {off}. If LAMMPS can safely detect that GPU-direct is not 
+available (currently only possible with OpenMPI v2.0.0 or later), then 
+the {gpu/direct} keyword is automatically set to {off} by default. When 
+the {gpu/direct} keyword is set to {off} while any of the {comm} 
+keywords are set to {device}, the value for these {comm} keywords will 
+be automatically changed to {host}. This setting has no effect if not 
+running on GPUs.
 
 :line
 
@@ -623,14 +625,16 @@ not used, you must invoke the package intel command in your input
 script or or via the "-pk intel" "command-line
 switch"_Run_options.html.
 
-For the KOKKOS package, the option defaults neigh = full, neigh/qeq = 
-full, newton = off, binsize for CPUs = 0.0, binsize for GPUs = 2x LAMMPS 
-default value, and comm = device, gpu/direct = on. When LAMMPS can 
-safely detect, that GPU-direct is not available, the default value of 
-gpu/direct becomes "off". These settings are made automatically by the 
-required "-k on" "command-line switch"_Run_options.html. You can change 
-them by using the package kokkos command in your input script or via the 
-"-pk kokkos command-line switch"_Run_options.html. 
+For the KOKKOS package, the option defaults for GPUs are neigh = full, 
+neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default 
+value, comm = device, gpu/direct = on. When LAMMPS can safely detect 
+that GPU-direct is not available, the default value of gpu/direct 
+becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = 
+half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. These 
+settings are made automatically by the required "-k on" "command-line 
+switch"_Run_options.html. You can change them by using the package 
+kokkos command in your input script or via the "-pk kokkos command-line 
+switch"_Run_options.html.
 
 For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if

From ece46dbfa57a43ebcb2f3ebea80c63977413331d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 13:12:21 -0600
Subject: [PATCH 055/311] Small tweak to Kokkos docs

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

diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt
index 1750d2400f..23155cd540 100644
--- a/doc/src/Speed_kokkos.txt
+++ b/doc/src/Speed_kokkos.txt
@@ -194,8 +194,8 @@ the default "package kokkos"_package.html options. See its doc page for
 details and default settings. Experimenting with its options can provide 
 a speed-up for specific calculations. For example: 
 
-mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.lj      #  Newton on, half neighbor list, threaded comm
-mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.reax      # Newton off, full neighbor list, non-threaded comm :pre
+mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos comm host -in in.reax      #  Newton on, half neighbor list, threaded comm
+mpirun -np 64 lmp_kokkos_phi -k on t 4 -sf kk -pk kokkos newton off neigh full comm no -in in.lj      # Newton off, full neighbor list, non-threaded comm :pre
 
 NOTE: MPI tasks and threads should be bound to cores as described
 above for CPUs.

From fbda72891c613172ddd092e7a717c23bc81a3463 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 13:41:33 -0600
Subject: [PATCH 056/311] Fix spelling error

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

diff --git a/doc/src/package.txt b/doc/src/package.txt
index 94ee93a743..50dfb8d024 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -449,7 +449,7 @@ interactions to {off} or {on}, the same as the "newton"_newton.html
 command allows. The default for GPUs is {off} because this will almost 
 always give better performance for the KOKKOS package. This means more 
 computation is done, but less communication. However, when running on 
-CPUs a value of {on} is the deafult since it can often be faster, just 
+CPUs a value of {on} is the default since it can often be faster, just 
 as it is for non-accelerated pair styles 
 
 The {binsize} keyword sets the size of bins used to bin atoms in 

From 69c1a7954a3b7219eab47d9662123b1183c83e71 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 8 Apr 2019 17:14:59 -0400
Subject: [PATCH 057/311] correct test for leftovers from conventional builds

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

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

From 149a57f3aea05bc2f7473e3c07157606b75bd642 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 15:21:42 -0600
Subject: [PATCH 058/311] Add threshold for using Kokkos teams

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

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

From b8d3c9e01b50e5f26213e4076e18ab3eb393dd04 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 16:02:18 -0600
Subject: [PATCH 059/311] Rename team option to neigh/thread

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

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

From c11b1edc1fcffe78ce0d3f6deaec6df7901a18af Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 8 Apr 2019 16:35:36 -0600
Subject: [PATCH 060/311] Avoid spell checker error

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

diff --git a/doc/src/package.txt b/doc/src/package.txt
index 50dfb8d024..a9412447b8 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -431,7 +431,7 @@ value as listed below.
 The {neigh} keyword determines how neighbor lists are built. A value of 
 {half} uses a thread-safe variant of half-neighbor lists, the same as 
 used by most pair styles in LAMMPS, which is the default when running on 
-CPUs (i.e. CUDA backend not enabled). 
+CPUs (i.e. the Kokkos CUDA back end is not enabled). 
 
 A value of {full} uses a full neighbor lists and is the default when 
 running on GPUs. This performs twice as much computation as the {half} 

From 16b17f812cce2f26420817dda9d36f7fb3b65500 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 08:51:24 -0600
Subject: [PATCH 061/311] Update docs

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

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

From 82be3ee32c24b033b75f4516672a67ac412ae28c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 09:17:07 -0600
Subject: [PATCH 062/311] Only use team with full neigh list

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

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

From a01bce46bb4b854fd17afbb2beb309750ddf864d Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 10:23:37 -0600
Subject: [PATCH 063/311] Reduce GPU/CPU data transfer

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

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

From 618547b72e2954f2c70663d6359e4536635b8284 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 14:40:20 -0600
Subject: [PATCH 064/311] Reduce DELTA and revert subview change

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

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

From 073f0034707d5babc4effb4507f81ff296e732bd Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 15:17:40 -0600
Subject: [PATCH 065/311] Doc tweak

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

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

From cf35ebe5fa1ca153cf1cf08aa8ee0b4cfb88d47c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 9 Apr 2019 16:17:37 -0600
Subject: [PATCH 066/311] Revert optimization that is causing regression tests
 to fail

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

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

From e4e2249b637d00dd0f0e524da20dd5ddf69d947c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 10 Apr 2019 10:17:14 -0600
Subject: [PATCH 067/311] Fix issue in comm_kokkos

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

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

From 100f17077cb17e3996273aaf1367ba40d46ad86f Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Mon, 15 Apr 2019 19:27:41 -0500
Subject: [PATCH 068/311] Create pair_drip by copying KC files

---
 src/USER-MISC/pair_drip.cpp | 1122 +++++++++++++++++++++++++++++++++++
 src/USER-MISC/pair_drip.h   |  147 +++++
 2 files changed, 1269 insertions(+)
 create mode 100644 src/USER-MISC/pair_drip.cpp
 create mode 100644 src/USER-MISC/pair_drip.h

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
new file mode 100644
index 0000000000..235766f43e
--- /dev/null
+++ b/src/USER-MISC/pair_drip.cpp
@@ -0,0 +1,1122 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Wengen Ouyang (Tel Aviv University)
+   e-mail: w.g.ouyang at gmail dot com
+   based on previous versions by Jaap Kroes
+
+   This is a complete version of the potential described in
+   [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <mpi.h>
+#include "pair_drip.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "my_page.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+/* ---------------------------------------------------------------------- */
+
+PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
+{
+  // initialize element to parameter maps
+  nelements = 0;
+  elements = NULL;
+  nparams = maxparam = 0;
+  params = NULL;
+  elem2param = NULL;
+  cutKCsq = NULL;
+  map = NULL;
+
+  nmax = 0;
+  maxlocal = 0;
+  KC_numneigh = NULL;
+  KC_firstneigh = NULL;
+  ipage = NULL;
+  pgsize = oneatom = 0;
+
+  normal = NULL;
+  dnormal = NULL;
+  dnormdri = NULL;
+
+  // always compute energy offset
+  offset_flag = 1;
+
+  // set comm size needed by this Pair
+  comm_forward = 39;
+  tap_flag = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairDRIP::~PairDRIP()
+{
+  memory->destroy(KC_numneigh);
+  memory->sfree(KC_firstneigh);
+  delete [] ipage;
+  memory->destroy(normal);
+  memory->destroy(dnormal);
+  memory->destroy(dnormdri);
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cut);
+    memory->destroy(offset);
+  }
+
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete [] elements[i];
+  delete [] elements;
+  memory->destroy(params);
+  memory->destroy(elem2param);
+  memory->destroy(cutKCsq);
+  if (allocated) delete [] map;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+  tagint itag,jtag;
+  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
+  double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
+  double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *KC_neighs_i,*KC_neighs_j;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+  double dprodnorm1[3] = {0.0, 0.0, 0.0};
+  double dprodnorm2[3] = {0.0, 0.0, 0.0};
+  double fp1[3] = {0.0, 0.0, 0.0};
+  double fp2[3] = {0.0, 0.0, 0.0};
+  double fprod1[3] = {0.0, 0.0, 0.0};
+  double fprod2[3] = {0.0, 0.0, 0.0};
+  double fk[3] = {0.0, 0.0, 0.0};
+  double fl[3] = {0.0, 0.0, 0.0};
+  double delkj[3] = {0.0, 0.0, 0.0};
+  double delli[3] = {0.0, 0.0, 0.0};
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  // Build full neighbor list
+  KC_neigh();
+  // Calculate the normals
+  calc_normal();
+
+  // communicate the normal vector and its derivatives
+  comm->forward_comm_pair(this);
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = type[j];
+      jtag = tag[j];
+
+      // two-body interactions from full neighbor list, skip half of them
+      if (itag > jtag) {
+        if ((itag+jtag) % 2 == 0) continue;
+      } else if (itag < jtag) {
+        if ((itag+jtag) % 2 == 1) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      // only include the interation between different layers
+      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
+
+        int iparam_ij = elem2param[map[itype]][map[jtype]];
+        Param& p = params[iparam_ij];
+
+        r = sqrt(rsq);
+        r2inv = 1.0/rsq;
+        r6inv = r2inv*r2inv*r2inv;
+        r8inv = r2inv*r6inv;
+	// turn on/off taper function
+	if (tap_flag) {
+	  Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+	  dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+	} else {Tap = 1.0; dTap = 0.0;}
+
+        // Calculate the transverse distance
+        // note that rho_ij does not equal to rho_ji except when normals are all along z
+        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
+        prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
+        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
+        rhosq2 = rsq - prodnorm2*prodnorm2;  // rho_ji
+        rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
+        rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
+
+        // store exponents
+        exp0 = exp(-p.lambda*(r-p.z0));
+        exp1 = exp(-rdsq1);
+        exp2 = exp(-rdsq2);
+
+        sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1;
+        sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2;
+        sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv;
+        sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv;
+        frho1 = exp1*sumC1;
+        frho2 = exp2*sumC2;
+        sumCff = p.C + frho1 + frho2;
+	Vkc = -p.A*p.z06*r6inv + exp0*sumCff;
+
+        // derivatives
+        fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff;
+        fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11);
+        fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22);
+        fsum = fpair + fpair1 + fpair2;
+        // derivatives of the product of rij and ni, the result is a vector
+        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
+        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
+        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
+        // derivatives of the product of rji and nj, the result is a vector
+        dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
+        dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
+        dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
+        fp1[0] = prodnorm1*normal[i][0]*fpair1;
+        fp1[1] = prodnorm1*normal[i][1]*fpair1;
+        fp1[2] = prodnorm1*normal[i][2]*fpair1;
+        fp2[0] = prodnorm2*normal[j][0]*fpair2;
+        fp2[1] = prodnorm2*normal[j][1]*fpair2;
+        fp2[2] = prodnorm2*normal[j][2]*fpair2;
+        fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
+        fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
+        fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
+        fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
+        fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
+        fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
+        fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r;
+        fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r;
+        fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r;
+
+        f[i][0] += fkcx - fprod1[0]*Tap;
+        f[i][1] += fkcy - fprod1[1]*Tap;
+        f[i][2] += fkcz - fprod1[2]*Tap;
+        f[j][0] -= fkcx + fprod2[0]*Tap;
+        f[j][1] -= fkcy + fprod2[1]*Tap;
+        f[j][2] -= fkcz + fprod2[2]*Tap;
+
+	// calculate the forces acted on the neighbors of atom i from atom j
+	KC_neighs_i = KC_firstneigh[i];
+  	for (kk = 0; kk < KC_numneigh[i]; kk++) {
+	  k = KC_neighs_i[kk];
+          if (k == i) continue;
+          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
+          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
+          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
+          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
+          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
+          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
+          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
+          f[k][0] += fk[0];
+          f[k][1] += fk[1];
+          f[k][2] += fk[2];
+          delkj[0] = x[k][0] - x[j][0];
+          delkj[1] = x[k][1] - x[j][1];
+          delkj[2] = x[k][2] - x[j][2];
+          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
+	}
+
+	// calculate the forces acted on the neighbors of atom j from atom i
+	KC_neighs_j = KC_firstneigh[j];
+  	for (ll = 0; ll < KC_numneigh[j]; ll++) {
+	  l = KC_neighs_j[ll];
+          if (l == j) continue;
+          // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
+          dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
+          dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
+          dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
+          fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
+          fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
+          fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
+          f[l][0] += fl[0];
+          f[l][1] += fl[1];
+          f[l][2] += fl[2];
+          delli[0] = x[l][0] - x[i][0];
+          delli[1] = x[l][1] - x[i][1];
+          delli[2] = x[l][2] - x[i][2];
+          if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]);
+	}
+
+        if (eflag) {
+          if (tap_flag) evdwl = Tap*Vkc;
+          else  evdwl = Vkc - offset[itype][jtype];
+        }
+
+        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz);
+      }
+    }
+  }
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   Calculate the normals for each atom
+------------------------------------------------------------------------- */
+void PairDRIP::calc_normal()
+{
+  int i,j,ii,jj,inum,jnum;
+  int cont,id,ip,m;
+  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
+  int *ilist,*jlist;
+  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
+  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
+
+  double **x = atom->x;
+
+  // grow normal array if necessary
+
+  if (atom->nmax > nmax) {
+    memory->destroy(normal);
+    memory->destroy(dnormal);
+    memory->destroy(dnormdri);
+    nmax = atom->nmax;
+    memory->create(normal,nmax,3,"DRIP:normal");
+    memory->create(dnormdri,3,3,nmax,"DRIP:dnormdri");
+    memory->create(dnormal,3,3,3,nmax,"DRIP:dnormal");
+  }
+
+  inum = list->inum;
+  ilist = list->ilist;
+  //Calculate normals
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtp = x[i][0];
+    ytp = x[i][1];
+    ztp = x[i][2];
+
+    //   Initialize the arrays
+    for (id = 0; id < 3; id++){
+      pv12[id] = 0.0;
+      pv31[id] = 0.0;
+      pv23[id] = 0.0;
+      n1[id] = 0.0;
+      dni[id] = 0.0;
+      normal[i][id] = 0.0;
+      for (ip = 0; ip < 3; ip++){
+        vet[ip][id] = 0.0;
+        dnn[ip][id] = 0.0;
+        dpvdri[ip][id] = 0.0;
+        dnormdri[ip][id][i] = 0.0;
+        for (m = 0; m < 3; m++){
+          dpv12[ip][id][m] = 0.0;
+          dpv31[ip][id][m] = 0.0;
+          dpv23[ip][id][m] = 0.0;
+          dn1[ip][id][m] = 0.0;
+          dnormal[ip][id][m][i] = 0.0;
+        }
+      }
+    }
+
+    cont = 0;
+    jlist = KC_firstneigh[i];
+    jnum = KC_numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      delx = x[j][0] - xtp;
+      dely = x[j][1] - ytp;
+      delz = x[j][2] - ztp;
+      vet[cont][0] = delx;
+      vet[cont][1] = dely;
+      vet[cont][2] = delz;
+      cont++;
+    }
+
+    if (cont <= 1) {
+      normal[i][0] = 0.0;
+      normal[i][1] = 0.0;
+      normal[i][2] = 1.0;
+      // derivatives of normal vector is zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+          for (m = 0; m < 3; m++){
+            dnormal[id][ip][m][i] = 0.0;
+          }
+        }
+      }
+    }
+    else if (cont == 2) {
+      // for the atoms at the edge who has only two neighbor atoms
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      dpvdri[0][0] = 0.0;
+      dpvdri[0][1] = vet[0][2]-vet[1][2];
+      dpvdri[0][2] = vet[1][1]-vet[0][1];
+      dpvdri[1][0] = vet[1][2]-vet[0][2];
+      dpvdri[1][1] = 0.0;
+      dpvdri[1][2] = vet[0][0]-vet[1][0];
+      dpvdri[2][0] = vet[0][1]-vet[1][1];
+      dpvdri[2][1] = vet[1][0]-vet[0][0];
+      dpvdri[2][2] = 0.0;
+
+      // derivatives respect to the first neighbor, atom k
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      n1[0] = pv12[0];
+      n1[1] = pv12[1];
+      n1[2] = pv12[2];
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+      // derivatives of nn, dnn:3x1 vector
+      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
+      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
+      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
+      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
+        }
+      }
+
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = dpv12[id][ip][m];
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+//##############################################################################################
+
+    else if(cont == 3) {
+      // for the atoms at the edge who has only two neighbor atoms
+      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
+      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
+      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv12[0][0][0] =  0.0;
+      dpv12[0][1][0] =  vet[1][2];
+      dpv12[0][2][0] = -vet[1][1];
+      dpv12[1][0][0] = -vet[1][2];
+      dpv12[1][1][0] =  0.0;
+      dpv12[1][2][0] =  vet[1][0];
+      dpv12[2][0][0] =  vet[1][1];
+      dpv12[2][1][0] = -vet[1][0];
+      dpv12[2][2][0] =  0.0;
+      // derivatives respect to the second neighbor, atom l
+      dpv12[0][0][1] =  0.0;
+      dpv12[0][1][1] = -vet[0][2];
+      dpv12[0][2][1] =  vet[0][1];
+      dpv12[1][0][1] =  vet[0][2];
+      dpv12[1][1][1] =  0.0;
+      dpv12[1][2][1] = -vet[0][0];
+      dpv12[2][0][1] = -vet[0][1];
+      dpv12[2][1][1] =  vet[0][0];
+      dpv12[2][2][1] =  0.0;
+
+      // derivatives respect to the third neighbor, atom n
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv12[id][ip][2] = 0.0;
+        }
+      }
+
+      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
+      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
+      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
+      // derivatives respect to the first neighbor, atom k
+      dpv31[0][0][0] =  0.0;
+      dpv31[0][1][0] = -vet[2][2];
+      dpv31[0][2][0] =  vet[2][1];
+      dpv31[1][0][0] =  vet[2][2];
+      dpv31[1][1][0] =  0.0;
+      dpv31[1][2][0] = -vet[2][0];
+      dpv31[2][0][0] = -vet[2][1];
+      dpv31[2][1][0] =  vet[2][0];
+      dpv31[2][2][0] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv31[0][0][2] =  0.0;
+      dpv31[0][1][2] =  vet[0][2];
+      dpv31[0][2][2] = -vet[0][1];
+      // derivatives of pv13[1] to rn
+      dpv31[1][0][2] = -vet[0][2];
+      dpv31[1][1][2] =  0.0;
+      dpv31[1][2][2] =  vet[0][0];
+      // derivatives of pv13[2] to rn
+      dpv31[2][0][2] =  vet[0][1];
+      dpv31[2][1][2] = -vet[0][0];
+      dpv31[2][2][2] =  0.0;
+
+      // derivatives respect to the second neighbor, atom l
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv31[id][ip][1] = 0.0;
+        }
+      }
+
+      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
+      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
+      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
+      // derivatives respect to the second neighbor, atom k
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dpv23[id][ip][0] = 0.0;
+        }
+      }
+      // derivatives respect to the second neighbor, atom l
+      dpv23[0][0][1] =  0.0;
+      dpv23[0][1][1] =  vet[2][2];
+      dpv23[0][2][1] = -vet[2][1];
+      dpv23[1][0][1] = -vet[2][2];
+      dpv23[1][1][1] =  0.0;
+      dpv23[1][2][1] =  vet[2][0];
+      dpv23[2][0][1] =  vet[2][1];
+      dpv23[2][1][1] = -vet[2][0];
+      dpv23[2][2][1] =  0.0;
+      // derivatives respect to the third neighbor, atom n
+      dpv23[0][0][2] =  0.0;
+      dpv23[0][1][2] = -vet[1][2];
+      dpv23[0][2][2] =  vet[1][1];
+      dpv23[1][0][2] =  vet[1][2];
+      dpv23[1][1][2] =  0.0;
+      dpv23[1][2][2] = -vet[1][0];
+      dpv23[2][0][2] = -vet[1][1];
+      dpv23[2][1][2] =  vet[1][0];
+      dpv23[2][2][2] =  0.0;
+
+//############################################################################################
+      // average the normal vectors by using the 3 neighboring planes
+      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
+      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
+      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
+      // the magnitude of the normal vector
+      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
+      nn = sqrt(nn2);
+      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
+      // the unit normal vector
+      normal[i][0] = n1[0]/nn;
+      normal[i][1] = n1[1]/nn;
+      normal[i][2] = n1[2]/nn;
+
+      // for the central atoms, dnormdri is always zero
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          dnormdri[id][ip][i] = 0.0;
+        }
+      } // end of derivatives of normals respect to atom i
+
+      // derivatives of non-normalized normal vector, dn1:3x3x3 array
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+          for (m = 0; m < 3; m++){
+            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
+          }
+        }
+      }
+      // derivatives of nn, dnn:3x3 vector
+      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
+      // r[id][m]: the id's component of atom m
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
+        }
+      }
+      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
+      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
+      for (m = 0; m < 3; m++){
+        for (id = 0; id < 3; id++){
+          for (ip = 0; ip < 3; ip++){
+            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
+          }
+        }
+      }
+    }
+    else {
+      error->one(FLERR,"There are too many neighbors for calculating normals");
+    }
+
+//##############################################################################################
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairDRIP::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style drip requires newton pair on");
+  if (!atom->molecule_flag)
+    error->all(FLERR,"Pair style drip requires atom attribute molecule");
+
+  // need a full neighbor list, including neighbors of ghosts
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->ghost = 1;
+
+  // local KC neighbor list
+  // create pages if first time or if neighbor pgsize/oneatom has changed
+
+  int create = 0;
+  if (ipage == NULL) create = 1;
+  if (pgsize != neighbor->pgsize) create = 1;
+  if (oneatom != neighbor->oneatom) create = 1;
+
+  if (create) {
+    delete [] ipage;
+    pgsize = neighbor->pgsize;
+    oneatom = neighbor->oneatom;
+
+    int nmypage= comm->nthreads;
+    ipage = new MyPage<int>[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage[i].init(oneatom,pgsize,PGDELTA);
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+ create neighbor list from main neighbor list for calculating the normals
+------------------------------------------------------------------------- */
+
+void PairDRIP::KC_neigh()
+{
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  if (atom->nmax > maxlocal) {
+    maxlocal = atom->nmax;
+    memory->destroy(KC_numneigh);
+    memory->sfree(KC_firstneigh);
+    memory->create(KC_numneigh,maxlocal,"DRIP:numneigh");
+    KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+                                             "DRIP:firstneigh");
+  }
+
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all KC neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+        neighptr[n++] = j;
+      }
+    }
+
+    KC_firstneigh[i] = neighptr;
+    KC_numneigh[i] = n;
+    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairDRIP::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(offset,n+1,n+1,"pair:offset");
+  map = new int[atom->ntypes+1];
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairDRIP::settings(int narg, char **arg)
+{
+  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");
+  if (strcmp(force->pair_style,"hybrid/overlay")!=0)
+    error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
+
+  cut_global = force->numeric(FLERR,arg[0]);
+  if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairDRIP::coeff(int narg, char **arg)
+{
+  int i,j,n;
+
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if NULL
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete [] elements[i];
+    delete [] elements;
+  }
+  elements = new char*[atom->ntypes];
+  for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+  nelements = 0;
+  for (i = 3; i < narg; i++) {
+    if (strcmp(arg[i],"NULL") == 0) {
+      map[i-2] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (strcmp(arg[i],elements[j]) == 0) break;
+    map[i-2] = j;
+    if (j == nelements) {
+      n = strlen(arg[i]) + 1;
+      elements[j] = new char[n];
+      strcpy(elements[j],arg[i]);
+      nelements++;
+    }
+  }
+
+
+  read_file(arg[2]);
+
+  double cut_one = cut_global;
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairDRIP::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  if (offset_flag && (cut[i][j] > 0.0)) {
+    int iparam_ij = elem2param[map[i]][map[j]];
+    Param& p = params[iparam_ij];
+    offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
+  } else offset[i][j] = 0.0;
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   read Kolmogorov-Crespi potential file
+------------------------------------------------------------------------- */
+
+void PairDRIP::read_file(char *filename)
+{
+  int params_per_line = 12;
+  char **words = new char*[params_per_line+1];
+  memory->sfree(params);
+  params = NULL;
+  nparams = maxparam = 0;
+
+  // open file on proc 0
+
+  FILE *fp;
+  if (comm->me == 0) {
+    fp = force->open_potential(filename);
+    if (fp == NULL) {
+      char str[128];
+      snprintf(str,128,"Cannot open KC potential file %s",filename);
+      error->one(FLERR,str);
+    }
+  }
+
+  // read each line out of file, skipping blank lines or leading '#'
+  // store line of params if all 3 element tags are in element list
+
+  int i,j,n,m,nwords,ielement,jelement;
+  char line[MAXLINE],*ptr;
+  int eof = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fp);
+      if (ptr == NULL) {
+        eof = 1;
+        fclose(fp);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = atom->count_words(line);
+    if (nwords == 0) continue;
+
+    // concatenate additional lines until have params_per_line words
+
+    while (nwords < params_per_line) {
+      n = strlen(line);
+      if (comm->me == 0) {
+        ptr = fgets(&line[n],MAXLINE-n,fp);
+        if (ptr == NULL) {
+          eof = 1;
+          fclose(fp);
+        } else n = strlen(line) + 1;
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof) break;
+      MPI_Bcast(&n,1,MPI_INT,0,world);
+      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      if ((ptr = strchr(line,'#'))) *ptr = '\0';
+      nwords = atom->count_words(line);
+    }
+
+    if (nwords != params_per_line)
+      error->all(FLERR,"Insufficient format in KC potential file");
+
+    // words = ptrs to all words in line
+
+    nwords = 0;
+    words[nwords++] = strtok(line," \t\n\r\f");
+    while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+    // ielement,jelement = 1st args
+    // if these 2 args are in element list, then parse this line
+    // else skip to next line (continue)
+
+    for (ielement = 0; ielement < nelements; ielement++)
+      if (strcmp(words[0],elements[ielement]) == 0) break;
+    if (ielement == nelements) continue;
+    for (jelement = 0; jelement < nelements; jelement++)
+      if (strcmp(words[1],elements[jelement]) == 0) break;
+    if (jelement == nelements) continue;
+
+    // load up parameter settings and error check their values
+
+    if (nparams == maxparam) {
+      maxparam += DELTA;
+      params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+                                          "pair:params");
+    }
+
+    params[nparams].ielement = ielement;
+    params[nparams].jelement = jelement;
+    params[nparams].z0       = atof(words[2]);
+    params[nparams].C0       = atof(words[3]);
+    params[nparams].C2       = atof(words[4]);
+    params[nparams].C4       = atof(words[5]);
+    params[nparams].C        = atof(words[6]);
+    params[nparams].delta    = atof(words[7]);
+    params[nparams].lambda   = atof(words[8]);
+    params[nparams].A        = atof(words[9]);
+    // S provides a convenient scaling of all energies
+    params[nparams].S        = atof(words[10]);
+    params[nparams].rcut     = atof(words[11]);
+
+    // energies in meV further scaled by S
+    double meV = 1.0e-3*params[nparams].S;
+    params[nparams].C *= meV;
+    params[nparams].A *= meV;
+    params[nparams].C0 *= meV;
+    params[nparams].C2 *= meV;
+    params[nparams].C4 *= meV;
+
+    // precompute some quantities
+    params[nparams].delta2inv = pow(params[nparams].delta,-2);
+    params[nparams].z06 = pow(params[nparams].z0,6);
+
+    nparams++;
+    //if(nparams >= pow(atom->ntypes,3)) break;
+  }
+  memory->destroy(elem2param);
+  memory->destroy(cutKCsq);
+  memory->create(elem2param,nelements,nelements,"pair:elem2param");
+  memory->create(cutKCsq,nelements,nelements,"pair:cutKCsq");
+  for (i = 0; i < nelements; i++) {
+    for (j = 0; j < nelements; j++) {
+      n = -1;
+      for (m = 0; m < nparams; m++) {
+        if (i == params[m].ielement && j == params[m].jelement) {
+          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          n = m;
+        }
+      }
+      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+      elem2param[i][j] = n;
+      cutKCsq[i][j] = params[n].rcut*params[n].rcut;
+    }
+  }
+  delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairDRIP::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                         double /*factor_coul*/, double factor_lj,
+                         double &fforce)
+{
+  double r,r2inv,r6inv,r8inv,forcelj,philj;
+  double Tap,dTap,Vkc,fpair;
+
+  int iparam_ij = elem2param[map[itype]][map[jtype]];
+  Param& p = params[iparam_ij];
+
+  r = sqrt(rsq);
+  // turn on/off taper function
+  if (tap_flag) {
+    Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
+    dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
+  } else {Tap = 1.0; dTap = 0.0;}
+
+  r2inv = 1.0/rsq;
+  r6inv = r2inv*r2inv*r2inv;
+  r8inv = r2inv*r6inv;
+
+  Vkc = -p.A*p.z06*r6inv;
+  // derivatives
+  fpair = -6.0*p.A*p.z06*r8inv;
+  forcelj = fpair;
+  fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r);
+
+  if (tap_flag) philj = Vkc*Tap;
+  else philj = Vkc - offset[itype][jtype];
+  return factor_lj*philj;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
+                               int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i,j,m,l,ip,id;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = normal[j][0];
+    buf[m++] = normal[j][1];
+    buf[m++] = normal[j][2];
+    buf[m++] = dnormdri[0][0][j];
+    buf[m++] = dnormdri[0][1][j];
+    buf[m++] = dnormdri[0][2][j];
+    buf[m++] = dnormdri[1][0][j];
+    buf[m++] = dnormdri[1][1][j];
+    buf[m++] = dnormdri[1][2][j];
+    buf[m++] = dnormdri[2][0][j];
+    buf[m++] = dnormdri[2][1][j];
+    buf[m++] = dnormdri[2][2][j];
+    for (l = 0; l < 3; l++){
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+	  buf[m++] = dnormal[id][ip][l][j];
+        }
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,m,last,l,ip,id;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    normal[i][0] = buf[m++];
+    normal[i][1] = buf[m++];
+    normal[i][2] = buf[m++];
+    dnormdri[0][0][i] = buf[m++];
+    dnormdri[0][1][i] = buf[m++];
+    dnormdri[0][2][i] = buf[m++];
+    dnormdri[1][0][i] = buf[m++];
+    dnormdri[1][1][i] = buf[m++];
+    dnormdri[1][2][i] = buf[m++];
+    dnormdri[2][0][i] = buf[m++];
+    dnormdri[2][1][i] = buf[m++];
+    dnormdri[2][2][i] = buf[m++];
+    for (l = 0; l < 3; l++){
+      for (id = 0; id < 3; id++){
+        for (ip = 0; ip < 3; ip++){
+	  dnormal[id][ip][l][i] = buf[m++];
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
new file mode 100644
index 0000000000..faa05bce4d
--- /dev/null
+++ b/src/USER-MISC/pair_drip.h
@@ -0,0 +1,147 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(drip,PairDRIP)
+
+#else
+
+#ifndef LMP_PAIR_DRIP_H
+#define LMP_PAIR_DRIP_H
+
+#include "pair.h"
+#include "my_page.h"
+#include <cmath>
+
+namespace LAMMPS_NS {
+
+class PairDRIP : public Pair {
+ public:
+  PairDRIP(class LAMMPS *);
+  virtual ~PairDRIP();
+
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void init_style();
+  void calc_normal();
+  int pack_forward_comm(int, int *, double *, int, int *);
+  void unpack_forward_comm(int, int, double *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  int me;
+  int maxlocal;                    // size of numneigh, firstneigh arrays
+  int pgsize;                      // size of neighbor page
+  int oneatom;                     // max # of neighbors for one atom
+  MyPage<int> *ipage;              // neighbor list pages
+  int *KC_numneigh;                // # of pair neighbors for each atom
+  int **KC_firstneigh;             // ptr to 1st neighbor of each atom
+  int tap_flag;			   // flag to turn on/off taper function
+
+
+  struct Param {
+    double z0,C0,C2,C4,C,delta,lambda,A,S;
+    double delta2inv,z06,rcut;
+    int ielement,jelement;
+  };
+  Param *params;       // parameter set for I-J interactions
+  char **elements;     // names of unique elements
+  int **elem2param;    // mapping from element pairs to parameters
+  int *map;            // mapping from atom types to elements
+  int nelements;       // # of unique elements
+  int nparams;         // # of stored parameter sets
+  int maxparam;        // max # of parameter sets
+  int nmax;            // max # of atoms
+
+  double cut_global;
+  double cut_normal;
+  double **cut;
+  double **cutKCsq;
+  double **offset;
+  double **normal;
+  double ***dnormdri;
+  double ****dnormal;
+
+  void read_file( char * );
+  void allocate();
+  void KC_neigh();
+
+
+  /* ----Calculate the long-range cutoff term */
+  inline double calc_Tap(double r_ij, double Rcut) {
+    double Tap,r;
+    double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+    r = r_ij/Rcut;
+    if(r >= 1.0) {Tap = 0.0;}
+    else{
+      Tap = Tap_coeff[7] * r + Tap_coeff[6];
+      Tap = Tap * r  + Tap_coeff[5];
+      Tap = Tap * r  + Tap_coeff[4];
+      Tap = Tap * r  + Tap_coeff[3];
+      Tap = Tap * r  + Tap_coeff[2];
+      Tap = Tap * r  + Tap_coeff[1];
+      Tap = Tap * r  + Tap_coeff[0];
+    }
+
+    return(Tap);
+  }
+
+  /* ----Calculate the derivatives of long-range cutoff term */
+  inline double calc_dTap(double r_ij, double Rcut) {
+    double dTap,r;
+    double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
+
+    r = r_ij/Rcut;
+    if(r >= 1.0) {dTap = 0.0;}
+    else {
+      dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
+      dTap = dTap * r  + 5.0*Tap_coeff[5];
+      dTap = dTap * r  + 4.0*Tap_coeff[4];
+      dTap = dTap * r  + 3.0*Tap_coeff[3];
+      dTap = dTap * r  + 2.0*Tap_coeff[2];
+      dTap = dTap * r  + Tap_coeff[1];
+      dTap = dTap/Rcut;
+    }
+
+    return(dTap);
+  }
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
+

From 2bdd9b75447ea44359f92d90ea1a61ba6969046a Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Mon, 15 Apr 2019 20:14:10 -0500
Subject: [PATCH 069/311] Remove single

---
 src/USER-MISC/pair_drip.cpp | 114 +++++++++++++-----------------------
 src/USER-MISC/pair_drip.h   |   9 ++-
 2 files changed, 44 insertions(+), 79 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 235766f43e..4d0a941a67 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -12,12 +12,13 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Wengen Ouyang (Tel Aviv University)
-   e-mail: w.g.ouyang at gmail dot com
-   based on previous versions by Jaap Kroes
+   Contributing author: Mingjian Wen (University of Minnesota)
+   e-mail: wenxx151@umn.edu
+   based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang
 
-   This is a complete version of the potential described in
-   [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)]
+   This implements the DRIP model as described in
+   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98,
+   235404 (2018).
 ------------------------------------------------------------------------- */
 
 #include <cmath>
@@ -47,18 +48,19 @@ using namespace LAMMPS_NS;
 PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 {
   // initialize element to parameter maps
+  single_enable = 0;
   nelements = 0;
   elements = NULL;
   nparams = maxparam = 0;
   params = NULL;
   elem2param = NULL;
-  cutKCsq = NULL;
+  cutDRIPsq = NULL;
   map = NULL;
 
   nmax = 0;
   maxlocal = 0;
-  KC_numneigh = NULL;
-  KC_firstneigh = NULL;
+  DRIP_numneigh = NULL;
+  DRIP_firstneigh = NULL;
   ipage = NULL;
   pgsize = oneatom = 0;
 
@@ -78,8 +80,8 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 
 PairDRIP::~PairDRIP()
 {
-  memory->destroy(KC_numneigh);
-  memory->sfree(KC_firstneigh);
+  memory->destroy(DRIP_numneigh);
+  memory->sfree(DRIP_firstneigh);
   delete [] ipage;
   memory->destroy(normal);
   memory->destroy(dnormal);
@@ -97,7 +99,7 @@ PairDRIP::~PairDRIP()
   delete [] elements;
   memory->destroy(params);
   memory->destroy(elem2param);
-  memory->destroy(cutKCsq);
+  memory->destroy(cutDRIPsq);
   if (allocated) delete [] map;
 }
 
@@ -112,7 +114,7 @@ void PairDRIP::compute(int eflag, int vflag)
   double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
   double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *KC_neighs_i,*KC_neighs_j;
+  int *DRIP_neighs_i,*DRIP_neighs_j;
 
   evdwl = 0.0;
   ev_init(eflag,vflag);
@@ -139,7 +141,7 @@ void PairDRIP::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
   // Build full neighbor list
-  KC_neigh();
+  DRIP_neigh();
   // Calculate the normals
   calc_normal();
 
@@ -255,9 +257,9 @@ void PairDRIP::compute(int eflag, int vflag)
         f[j][2] -= fkcz + fprod2[2]*Tap;
 
 	// calculate the forces acted on the neighbors of atom i from atom j
-	KC_neighs_i = KC_firstneigh[i];
-  	for (kk = 0; kk < KC_numneigh[i]; kk++) {
-	  k = KC_neighs_i[kk];
+	DRIP_neighs_i = DRIP_firstneigh[i];
+  	for (kk = 0; kk < DRIP_numneigh[i]; kk++) {
+	  k = DRIP_neighs_i[kk];
           if (k == i) continue;
           // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
           dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
@@ -276,9 +278,9 @@ void PairDRIP::compute(int eflag, int vflag)
 	}
 
 	// calculate the forces acted on the neighbors of atom j from atom i
-	KC_neighs_j = KC_firstneigh[j];
-  	for (ll = 0; ll < KC_numneigh[j]; ll++) {
-	  l = KC_neighs_j[ll];
+	DRIP_neighs_j = DRIP_firstneigh[j];
+  	for (ll = 0; ll < DRIP_numneigh[j]; ll++) {
+	  l = DRIP_neighs_j[ll];
           if (l == j) continue;
           // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
           dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
@@ -367,8 +369,8 @@ void PairDRIP::calc_normal()
     }
 
     cont = 0;
-    jlist = KC_firstneigh[i];
-    jnum = KC_numneigh[i];
+    jlist = DRIP_firstneigh[i];
+    jnum = DRIP_numneigh[i];
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
@@ -488,7 +490,6 @@ void PairDRIP::calc_normal()
         }
       }
     }
-//##############################################################################################
 
     else if(cont == 3) {
       // for the atoms at the edge who has only two neighbor atoms
@@ -636,9 +637,8 @@ void PairDRIP::calc_normal()
     else {
       error->one(FLERR,"There are too many neighbors for calculating normals");
     }
-
-//##############################################################################################
   }
+
 }
 
 /* ----------------------------------------------------------------------
@@ -659,7 +659,7 @@ void PairDRIP::init_style()
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
 
-  // local KC neighbor list
+  // local DRIP neighbor list
   // create pages if first time or if neighbor pgsize/oneatom has changed
 
   int create = 0;
@@ -684,7 +684,7 @@ void PairDRIP::init_style()
  create neighbor list from main neighbor list for calculating the normals
 ------------------------------------------------------------------------- */
 
-void PairDRIP::KC_neigh()
+void PairDRIP::DRIP_neigh()
 {
   int i,j,ii,jj,n,allnum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
@@ -696,10 +696,10 @@ void PairDRIP::KC_neigh()
 
   if (atom->nmax > maxlocal) {
     maxlocal = atom->nmax;
-    memory->destroy(KC_numneigh);
-    memory->sfree(KC_firstneigh);
-    memory->create(KC_numneigh,maxlocal,"DRIP:numneigh");
-    KC_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+    memory->destroy(DRIP_numneigh);
+    memory->sfree(DRIP_firstneigh);
+    memory->create(DRIP_numneigh,maxlocal,"DRIP:numneigh");
+    DRIP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
                                              "DRIP:firstneigh");
   }
 
@@ -708,7 +708,7 @@ void PairDRIP::KC_neigh()
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-  // store all KC neighs of owned and ghost atoms
+  // store all DRIP neighs of owned and ghost atoms
   // scan full neighbor list of I
 
   ipage->reset();
@@ -735,13 +735,13 @@ void PairDRIP::KC_neigh()
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      if (rsq != 0 && rsq < cutKCsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+      if (rsq != 0 && rsq < cutDRIPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
         neighptr[n++] = j;
       }
     }
 
-    KC_firstneigh[i] = neighptr;
-    KC_numneigh[i] = n;
+    DRIP_firstneigh[i] = neighptr;
+    DRIP_numneigh[i] = n;
     if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
     ipage->vgot(n);
     if (ipage->status())
@@ -875,7 +875,7 @@ double PairDRIP::init_one(int i, int j)
 }
 
 /* ----------------------------------------------------------------------
-   read Kolmogorov-Crespi potential file
+   read DRIP file
 ------------------------------------------------------------------------- */
 
 void PairDRIP::read_file(char *filename)
@@ -893,7 +893,7 @@ void PairDRIP::read_file(char *filename)
     fp = force->open_potential(filename);
     if (fp == NULL) {
       char str[128];
-      snprintf(str,128,"Cannot open KC potential file %s",filename);
+      snprintf(str,128,"Cannot open DRIP potential file %s",filename);
       error->one(FLERR,str);
     }
   }
@@ -944,7 +944,7 @@ void PairDRIP::read_file(char *filename)
     }
 
     if (nwords != params_per_line)
-      error->all(FLERR,"Insufficient format in KC potential file");
+      error->all(FLERR,"Insufficient format in DRIP potential file");
 
     // words = ptrs to all words in line
 
@@ -1001,9 +1001,9 @@ void PairDRIP::read_file(char *filename)
     //if(nparams >= pow(atom->ntypes,3)) break;
   }
   memory->destroy(elem2param);
-  memory->destroy(cutKCsq);
+  memory->destroy(cutDRIPsq);
   memory->create(elem2param,nelements,nelements,"pair:elem2param");
-  memory->create(cutKCsq,nelements,nelements,"pair:cutKCsq");
+  memory->create(cutDRIPsq,nelements,nelements,"pair:cutDRIPsq");
   for (i = 0; i < nelements; i++) {
     for (j = 0; j < nelements; j++) {
       n = -1;
@@ -1015,7 +1015,7 @@ void PairDRIP::read_file(char *filename)
       }
       if (n < 0) error->all(FLERR,"Potential file is missing an entry");
       elem2param[i][j] = n;
-      cutKCsq[i][j] = params[n].rcut*params[n].rcut;
+      cutDRIPsq[i][j] = params[n].rcut*params[n].rcut;
     }
   }
   delete [] words;
@@ -1023,40 +1023,6 @@ void PairDRIP::read_file(char *filename)
 
 /* ---------------------------------------------------------------------- */
 
-double PairDRIP::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
-                         double /*factor_coul*/, double factor_lj,
-                         double &fforce)
-{
-  double r,r2inv,r6inv,r8inv,forcelj,philj;
-  double Tap,dTap,Vkc,fpair;
-
-  int iparam_ij = elem2param[map[itype]][map[jtype]];
-  Param& p = params[iparam_ij];
-
-  r = sqrt(rsq);
-  // turn on/off taper function
-  if (tap_flag) {
-    Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
-    dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
-  } else {Tap = 1.0; dTap = 0.0;}
-
-  r2inv = 1.0/rsq;
-  r6inv = r2inv*r2inv*r2inv;
-  r8inv = r2inv*r6inv;
-
-  Vkc = -p.A*p.z06*r6inv;
-  // derivatives
-  fpair = -6.0*p.A*p.z06*r8inv;
-  forcelj = fpair;
-  fforce = factor_lj*(forcelj*Tap - Vkc*dTap/r);
-
-  if (tap_flag) philj = Vkc*Tap;
-  else philj = Vkc - offset[itype][jtype];
-  return factor_lj*philj;
-}
-
-/* ---------------------------------------------------------------------- */
-
 int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
                                int /*pbc_flag*/, int * /*pbc*/)
 {
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index faa05bce4d..10750985c6 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -39,7 +39,6 @@ class PairDRIP : public Pair {
   void calc_normal();
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
-  double single(int, int, int, int, double, double, double, double &);
 
  protected:
   int me;
@@ -47,8 +46,8 @@ class PairDRIP : public Pair {
   int pgsize;                      // size of neighbor page
   int oneatom;                     // max # of neighbors for one atom
   MyPage<int> *ipage;              // neighbor list pages
-  int *KC_numneigh;                // # of pair neighbors for each atom
-  int **KC_firstneigh;             // ptr to 1st neighbor of each atom
+  int *DRIP_numneigh;                // # of pair neighbors for each atom
+  int **DRIP_firstneigh;             // ptr to 1st neighbor of each atom
   int tap_flag;			   // flag to turn on/off taper function
 
 
@@ -69,7 +68,7 @@ class PairDRIP : public Pair {
   double cut_global;
   double cut_normal;
   double **cut;
-  double **cutKCsq;
+  double **cutDRIPsq;
   double **offset;
   double **normal;
   double ***dnormdri;
@@ -77,7 +76,7 @@ class PairDRIP : public Pair {
 
   void read_file( char * );
   void allocate();
-  void KC_neigh();
+  void DRIP_neigh();
 
 
   /* ----Calculate the long-range cutoff term */

From fdaa3f48e987e4b3ce1890ba8fe36f26c27c1bfb Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Mon, 15 Apr 2019 22:38:51 -0500
Subject: [PATCH 070/311] Modify all methods other than compute

---
 src/USER-MISC/pair_drip.cpp | 165 +++++++++++++++---------------------
 src/USER-MISC/pair_drip.h   |  10 +--
 2 files changed, 71 insertions(+), 104 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 4d0a941a67..c25acac3c3 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -54,9 +54,9 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
   nparams = maxparam = 0;
   params = NULL;
   elem2param = NULL;
-  cutDRIPsq = NULL;
   map = NULL;
 
+  cutmax = 0.0;
   nmax = 0;
   maxlocal = 0;
   DRIP_numneigh = NULL;
@@ -68,9 +68,6 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
   dnormal = NULL;
   dnormdri = NULL;
 
-  // always compute energy offset
-  offset_flag = 1;
-
   // set comm size needed by this Pair
   comm_forward = 39;
   tap_flag = 0;
@@ -90,8 +87,6 @@ PairDRIP::~PairDRIP()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    memory->destroy(cut);
-    memory->destroy(offset);
   }
 
   if (elements)
@@ -99,7 +94,6 @@ PairDRIP::~PairDRIP()
   delete [] elements;
   memory->destroy(params);
   memory->destroy(elem2param);
-  memory->destroy(cutDRIPsq);
   if (allocated) delete [] map;
 }
 
@@ -300,7 +294,7 @@ void PairDRIP::compute(int eflag, int vflag)
 
         if (eflag) {
           if (tap_flag) evdwl = Tap*Vkc;
-          else  evdwl = Vkc - offset[itype][jtype];
+          else  evdwl = Vkc;
         }
 
         if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz);
@@ -641,44 +635,6 @@ void PairDRIP::calc_normal()
 
 }
 
-/* ----------------------------------------------------------------------
-   init specific to this pair style
-------------------------------------------------------------------------- */
-
-void PairDRIP::init_style()
-{
-  if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style drip requires newton pair on");
-  if (!atom->molecule_flag)
-    error->all(FLERR,"Pair style drip requires atom attribute molecule");
-
-  // need a full neighbor list, including neighbors of ghosts
-
-  int irequest = neighbor->request(this,instance_me);
-  neighbor->requests[irequest]->half = 0;
-  neighbor->requests[irequest]->full = 1;
-  neighbor->requests[irequest]->ghost = 1;
-
-  // local DRIP neighbor list
-  // create pages if first time or if neighbor pgsize/oneatom has changed
-
-  int create = 0;
-  if (ipage == NULL) create = 1;
-  if (pgsize != neighbor->pgsize) create = 1;
-  if (oneatom != neighbor->oneatom) create = 1;
-
-  if (create) {
-    delete [] ipage;
-    pgsize = neighbor->pgsize;
-    oneatom = neighbor->oneatom;
-
-    int nmypage= comm->nthreads;
-    ipage = new MyPage<int>[nmypage];
-    for (int i = 0; i < nmypage; i++)
-      ipage[i].init(oneatom,pgsize,PGDELTA);
-  }
-}
-
 
 /* ----------------------------------------------------------------------
  create neighbor list from main neighbor list for calculating the normals
@@ -735,7 +691,11 @@ void PairDRIP::DRIP_neigh()
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      if (rsq != 0 && rsq < cutDRIPsq[itype][jtype] && atom->molecule[i] == atom->molecule[j]) {
+
+      int iparam_ij = elem2param[itype][jtype];
+      double rcutsq = params[iparam_ij].rcutsq;
+
+      if (rsq != 0 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
         neighptr[n++] = j;
       }
     }
@@ -749,6 +709,43 @@ void PairDRIP::DRIP_neigh()
   }
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairDRIP::init_style()
+{
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style drip requires newton pair on");
+  if (!atom->molecule_flag)
+    error->all(FLERR,"Pair style drip requires atom attribute molecule");
+
+  // need a full neighbor list, including neighbors of ghosts
+
+  int irequest = neighbor->request(this,instance_me);
+  neighbor->requests[irequest]->half = 0;
+  neighbor->requests[irequest]->full = 1;
+  neighbor->requests[irequest]->ghost = 1;
+
+  // local DRIP neighbor list
+  // create pages if first time or if neighbor pgsize/oneatom has changed
+
+  int create = 0;
+  if (ipage == NULL) create = 1;
+  if (pgsize != neighbor->pgsize) create = 1;
+  if (oneatom != neighbor->oneatom) create = 1;
+
+  if (create) {
+    delete [] ipage;
+    pgsize = neighbor->pgsize;
+    oneatom = neighbor->oneatom;
+
+    int nmypage= comm->nthreads;
+    ipage = new MyPage<int>[nmypage];
+    for (int i = 0; i < nmypage; i++)
+      ipage[i].init(oneatom,pgsize,PGDELTA);
+  }
+}
 
 /* ----------------------------------------------------------------------
    allocate all arrays
@@ -759,14 +756,13 @@ void PairDRIP::allocate()
   allocated = 1;
   int n = atom->ntypes;
 
+  // MOVE init of setflag ot other places; se pair_sw
   memory->create(setflag,n+1,n+1,"pair:setflag");
   for (int i = 1; i <= n; i++)
     for (int j = i; j <= n; j++)
       setflag[i][j] = 0;
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(cut,n+1,n+1,"pair:cut");
-  memory->create(offset,n+1,n+1,"pair:offset");
   map = new int[atom->ntypes+1];
 }
 
@@ -776,21 +772,9 @@ void PairDRIP::allocate()
 
 void PairDRIP::settings(int narg, char **arg)
 {
-  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
   if (strcmp(force->pair_style,"hybrid/overlay")!=0)
     error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
-
-  cut_global = force->numeric(FLERR,arg[0]);
-  if (narg == 2) tap_flag = force->numeric(FLERR,arg[1]);
-
-  // reset cutoffs that have been explicitly set
-
-  if (allocated) {
-    int i,j;
-    for (i = 1; i <= atom->ntypes; i++)
-      for (j = i; j <= atom->ntypes; j++)
-        if (setflag[i][j]) cut[i][j] = cut_global;
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -841,12 +825,9 @@ void PairDRIP::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
-  double cut_one = cut_global;
-
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
       setflag[i][j] = 1;
       count++;
     }
@@ -864,14 +845,7 @@ double PairDRIP::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    int iparam_ij = elem2param[map[i]][map[j]];
-    Param& p = params[iparam_ij];
-    offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
-  } else offset[i][j] = 0.0;
-  offset[j][i] = offset[i][j];
-
-  return cut[i][j];
+  return cutmax;
 }
 
 /* ----------------------------------------------------------------------
@@ -880,7 +854,7 @@ double PairDRIP::init_one(int i, int j)
 
 void PairDRIP::read_file(char *filename)
 {
-  int params_per_line = 12;
+  int params_per_line = 14;
   char **words = new char*[params_per_line+1];
   memory->sfree(params);
   params = NULL;
@@ -973,37 +947,33 @@ void PairDRIP::read_file(char *filename)
 
     params[nparams].ielement = ielement;
     params[nparams].jelement = jelement;
-    params[nparams].z0       = atof(words[2]);
-    params[nparams].C0       = atof(words[3]);
-    params[nparams].C2       = atof(words[4]);
-    params[nparams].C4       = atof(words[5]);
-    params[nparams].C        = atof(words[6]);
-    params[nparams].delta    = atof(words[7]);
-    params[nparams].lambda   = atof(words[8]);
-    params[nparams].A        = atof(words[9]);
-    // S provides a convenient scaling of all energies
-    params[nparams].S        = atof(words[10]);
-    params[nparams].rcut     = atof(words[11]);
+    params[nparams].C0       = atof(words[2]);
+    params[nparams].C2       = atof(words[3]);
+    params[nparams].C4       = atof(words[4]);
+    params[nparams].C        = atof(words[5]);
+    params[nparams].delta    = atof(words[6]);
+    params[nparams].lambda   = atof(words[7]);
+    params[nparams].A        = atof(words[8]);
+    params[nparams].z0       = atof(words[9]);
+    params[nparams].B        = atof(words[10]);
+    params[nparams].eta      = atof(words[11]);
+    params[nparams].rhocut   = atof(words[12]);
+    params[nparams].rcut     = atof(words[13]);
 
-    // energies in meV further scaled by S
-    double meV = 1.0e-3*params[nparams].S;
-    params[nparams].C *= meV;
-    params[nparams].A *= meV;
-    params[nparams].C0 *= meV;
-    params[nparams].C2 *= meV;
-    params[nparams].C4 *= meV;
+    // convenient precomputations
+    params[nparams].rhocutsq = params[nparams].rhocut * params[nparams].rhocut;
+    params[nparams].rcutsq   = params[nparams].rcut * params[nparams].rcut;
+
+    // set max cutoff
+    if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut;
 
-    // precompute some quantities
-    params[nparams].delta2inv = pow(params[nparams].delta,-2);
-    params[nparams].z06 = pow(params[nparams].z0,6);
 
     nparams++;
     //if(nparams >= pow(atom->ntypes,3)) break;
   }
+
   memory->destroy(elem2param);
-  memory->destroy(cutDRIPsq);
   memory->create(elem2param,nelements,nelements,"pair:elem2param");
-  memory->create(cutDRIPsq,nelements,nelements,"pair:cutDRIPsq");
   for (i = 0; i < nelements; i++) {
     for (j = 0; j < nelements; j++) {
       n = -1;
@@ -1015,7 +985,6 @@ void PairDRIP::read_file(char *filename)
       }
       if (n < 0) error->all(FLERR,"Potential file is missing an entry");
       elem2param[i][j] = n;
-      cutDRIPsq[i][j] = params[n].rcut*params[n].rcut;
     }
   }
   delete [] words;
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 10750985c6..c6628a96de 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -41,6 +41,7 @@ class PairDRIP : public Pair {
   void unpack_forward_comm(int, int, double *);
 
  protected:
+  double cutmax;                   // max cutoff for all species
   int me;
   int maxlocal;                    // size of numneigh, firstneigh arrays
   int pgsize;                      // size of neighbor page
@@ -52,9 +53,10 @@ class PairDRIP : public Pair {
 
 
   struct Param {
-    double z0,C0,C2,C4,C,delta,lambda,A,S;
-    double delta2inv,z06,rcut;
     int ielement,jelement;
+    double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut;
+    double rhocutsq, rcutsq;
+    double delta2inv,z06;
   };
   Param *params;       // parameter set for I-J interactions
   char **elements;     // names of unique elements
@@ -65,11 +67,7 @@ class PairDRIP : public Pair {
   int maxparam;        // max # of parameter sets
   int nmax;            // max # of atoms
 
-  double cut_global;
   double cut_normal;
-  double **cut;
-  double **cutDRIPsq;
-  double **offset;
   double **normal;
   double ***dnormdri;
   double ****dnormal;

From 835fce7a5ef846acd5aea7d923e2fed350db8624 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Tue, 16 Apr 2019 10:51:20 -0500
Subject: [PATCH 071/311] Copy all function from KIM implementation to PairDRIP

---
 src/USER-MISC/pair_drip.cpp | 671 ++++++++++++++++++++++++++++++++++++
 src/USER-MISC/pair_drip.h   |   6 +
 2 files changed, 677 insertions(+)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index c25acac3c3..2323b9d694 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -42,6 +42,8 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
+#define DIM 3
+#define HALF 0.5
 
 /* ---------------------------------------------------------------------- */
 
@@ -68,6 +70,13 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
   dnormal = NULL;
   dnormdri = NULL;
 
+
+
+
+  nearest3neigh = NULL;
+
+
+
   // set comm size needed by this Pair
   comm_forward = 39;
   tap_flag = 0;
@@ -95,7 +104,669 @@ PairDRIP::~PairDRIP()
   memory->destroy(params);
   memory->destroy(elem2param);
   if (allocated) delete [] map;
+
+
+  memory->destroy(nearest3neigh);
+
 }
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::compute(int eflag, int vflag)
+{
+
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  int nbi1, nbi2, nbi3;
+  double ni[DIM];
+  double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM];
+  double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM];
+
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+
+
+
+
+  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
+  double rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
+  double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
+  int *DRIP_neighs_i,*DRIP_neighs_j;
+
+
+  double dprodnorm1[3] = {0.0, 0.0, 0.0};
+  double dprodnorm2[3] = {0.0, 0.0, 0.0};
+  double fp1[3] = {0.0, 0.0, 0.0};
+  double fp2[3] = {0.0, 0.0, 0.0};
+  double fprod1[3] = {0.0, 0.0, 0.0};
+  double fprod2[3] = {0.0, 0.0, 0.0};
+  double fk[3] = {0.0, 0.0, 0.0};
+  double fl[3] = {0.0, 0.0, 0.0};
+  double delkj[3] = {0.0, 0.0, 0.0};
+  double delli[3] = {0.0, 0.0, 0.0};
+
+
+
+
+  // find nearest 3 neighbors of each atom
+  nearest3neigh();
+
+  //TODO what does this comm do?
+  // communicate the normal vector and its derivatives
+  comm->forward_comm_pair(this);
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+
+    // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
+    calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
+
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      jtag = tag[j];
+
+//      // two-body interactions from full neighbor list, skip half of them
+//      if (itag > jtag) {
+//        if ((itag+jtag) % 2 == 0) continue;
+//      } else if (itag < jtag) {
+//        if ((itag+jtag) % 2 == 1) continue;
+//      } else {
+//        if (x[j][2] < ztmp) continue;
+//        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+//        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+//      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      int iparam_ij = elem2param[itype][jtype];
+      Param& p = params[iparam_ij];
+      double rcutsq = p.rcutsq;
+
+
+      // only include the interation between different layers
+      if (rsq>1e-20 && rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) {
+
+        double phi_attr = calc_attractive(vflag, i,j,p, delx, dely, delz, rsq);
+
+        double phi_repul = calc_repulsive(vflag);
+
+
+
+      }
+    }  //loop over jj
+  }  // loop over ii
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+double PairDRIP::calc_attractive(int const i, int const j, Param& p,
+    double const rsq, double const * rvec)
+{
+
+  double **f = atom->f;
+
+  double const z0 = p.z0;
+  double const A = p.A;
+  double const cutoff = p.rcut;
+  double const r = sqrt(rsq);
+
+  double roz0_sq = rsq / (z0 * z0);
+  double dtp;
+  double tp = tap(r, cutoff, dtp);
+  double r6 = A / (roz0_sq * roz0_sq * roz0_sq);
+  double dr6 = -6 * r6 / r;
+  double phi = -r6 * tp;
+
+  double fpair = HALF * (r6 * dtp + dr6 * tp);
+  f[i][0] += rvec[0] * fpair / r;
+  f[i][1] += rvec[1] * fpair / r;
+  f[i][2] += rvec[2] * fpair / r;
+  f[j][0] -= rvec[0] * fpair / r;
+  f[j][1] -= rvec[1] * fpair / r;
+  f[j][2] -= rvec[2] * fpair / r;
+
+  return phi;
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
+    double const rsq, double const * rvec,
+    int const nbi1, int const nbi2, int const nbi3, double const * ni,
+    double const * dni_dr[DIM], double const * dni_drnb1[DIM],
+    double const * dni_drnb2[DIM], double const * dni_drnb3[DIM])
+{
+  double **f = atom->f;
+  double r = sqrt(rsq);
+
+  // params
+  double C0 = p.C0;
+  double C2 = p.C2;
+  double C4 = p.C4;
+  double C = p.C;
+  double delta = p.delta;
+  double lambda = p.lambda;
+  double z0 = p.z0;
+  double cutoff = p.rcut;
+
+  // nearest 3 neighbors of atom j
+  int nbj1 = nearest3neigh[j][0];
+  int nbj2 = nearest3neigh[j][1];
+  int nbj3 = nearest3neigh[j][2];
+
+  double[DIM] dgij_dri;
+  double[DIM] dgij_drj;
+  double[DIM] dgij_drk1;
+  double[DIM] dgij_drk2;
+  double[DIM] dgij_drk3;
+  double[DIM] dgij_drl1;
+  double[DIM] dgij_drl2;
+  double[DIM] dgij_drl3;
+  double[DIM] drhosqij_dri;
+  double[DIM] drhosqij_drj;
+  double[DIM] drhosqij_drnb1;
+  double[DIM] drhosqij_drnb2;
+  double[DIM] drhosqij_drnb3;
+
+
+  // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3
+  // neighs of i
+  get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri,
+      drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3);
+
+  // transverse decay function f(rho) and its derivative w.r.t. rhosq
+  double rhosqij;
+  double dtdij;
+  double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij);
+
+  // dihedral angle function and its derivateives
+  double dgij_drhosq;
+  double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj,
+      dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3);
+
+  double V2 = C + tdij + gij;
+
+  // tap part
+  double dtp;
+  double tp = tap(r, cutoff, dtp);
+
+  /* exponential part */
+  double V1 = exp(-lambda * (r - z0));
+  double dV1 = -V1 * lambda;
+
+  double phi = tp * V1 * V2;
+
+  for (int k = 0; k < DIM; k++) {
+
+    // forces due to derivatives of tap and V1
+    double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
+    f[i][k] += tmp;
+    f[j][k] -= tmp;
+
+    // the following incldue the transverse decay part tdij and the dihedral part gij
+    // derivative of V2 contribute to atoms i, j
+    f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
+    f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
+
+    // derivative of V2 contribute to neighs of atom i
+    f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
+    f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
+    f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+
+    // derivative of V2 contribute to neighs of atom j
+    f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k];
+    f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k];
+    f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k];
+  }
+
+  return phi;
+}
+
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::find_nearest_3_neigh()
+{
+
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  memory->destroy(nearest3neigh);
+  memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
+
+  // store all DRIP neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+
+    // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest
+    int nb1 = -1;
+    int nb2 = -1;
+    int nb3 = -1;
+    double nb1_rsq = 1.1e10;
+    double nb2_rsq = 2.0e10;
+    double nb3_rsq = 3.0e10;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      int iparam_ij = elem2param[itype][jtype];
+      double rcutsq = params[iparam_ij].rcutsq;
+
+      if (rsq > 1e-20 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
+
+        // find the 3 nearest neigh
+        if (rsq < nb1_rsq) {
+          nb3 = nb2;
+          nb2 = nb1;
+          nb1 = j;
+          nb3_rsq = nb2_rsq;
+          nb2_rsq = nb1_rsq;
+          nb1_rsq = rsq;
+        }
+        else if (rsq < nb2_rsq) {
+          nb3 = nb2;
+          nb2 = j;
+          nb3_rsq = nb2_rsq;
+          nb2_rsq = rsq;
+        }
+        else if (rsq < nb3_rsq) {
+          nb3 = j;
+          nb3_rsq = rsq;
+        }
+
+      }
+    }  // loop over jj
+
+    // store neighbors to be used later to compute normal
+    if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {
+      error->one(FLERR,"No enough neighbors to construct normal.");
+    } else{
+      nearest3neigh[i][0] = nb1;
+      nearest3neigh[i][1] = nb2;
+      nearest3neigh[i][2] = nb3;
+    }
+
+  } // loop over ii
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::calc_normal(int const i, double ** const nearest3neigh,
+    int& k1, int& k2, int& k3, double * const normal,
+    double ** const dn_dri, double ** const dn_drk1,
+    double ** const dn_drk2, double ** const dn_drk3)
+{
+
+  k1 = nearest3neigh[i][0];
+  k2 = nearest3neigh[i][1];
+  k3 = nearest3neigh[i][2];
+
+  // normal does not depend on i, setting to zero
+  for (int j = 0; j < DIM; j++) {
+    for (int k = 0; k < DIM; k++) {
+      dn_dri[j][k] = 0.0;
+    }
+  }
+
+  // get normal and derives of normal w.r.t to its 3 nearest neighbors
+  double **x = atom->x;
+  deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3);
+}
+
+
+/* ---------------------------------------------------------------------- */
+void PairDRIP::get_drhosqij(
+    double const* const rij,
+    double const* const ni,
+    VectorOfSizeDIM const* const dni_dri,
+    VectorOfSizeDIM const* const dni_drn1,
+    VectorOfSizeDIM const* const dni_drn2,
+    VectorOfSizeDIM const* const dni_drn3,
+    double* const drhosq_dri,
+    double* const drhosq_drj,
+    double* const drhosq_drn1,
+    double* const drhosq_drn2,
+    double* const drhosq_drn3) const
+{
+  int k;
+  double ni_dot_rij = 0;
+  double dni_dri_dot_rij[DIM];
+  double dni_drn1_dot_rij[DIM];
+  double dni_drn2_dot_rij[DIM];
+  double dni_drn3_dot_rij[DIM];
+
+  ni_dot_rij = dot(ni, rij);
+  mat_dot_vec(dni_dri, rij, dni_dri_dot_rij);
+  mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij);
+  mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij);
+  mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
+
+  for (k = 0; k < DIM; k++) {
+    drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
+    drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
+    drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k];
+    drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k];
+    drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k];
+  }
+}
+
+
+/* ---------------------------------------------------------------------- */
+// Compute the normalized cross product of two vector rkl, rkm, and the
+// derivates w.r.t rk, rl, rm.
+// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose
+// of the actual one.
+
+void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,
+    double* const cross, double ** const dcross_drk,
+    double ** const dcross_drl, double ** const dcross_drm)
+{
+  double x[DIM];
+  double y[DIM];
+  double p[DIM];
+  double q;
+  double q_cubic;
+  double d_invq_d_x0;
+  double d_invq_d_x1;
+  double d_invq_d_x2;
+  double d_invq_d_y0;
+  double d_invq_d_y1;
+  double d_invq_d_y2;
+
+  int i, j;
+
+
+  // get x = rkl and y = rkm
+  for (i = 0; i < DIM; i++) {
+    x[i] = rl[i] - rk[i];
+    y[i] = rm[i] - rk[i];
+  }
+
+  // cross product
+  p[0] = x[1] * y[2] - x[2] * y[1];
+  p[1] = x[2] * y[0] - x[0] * y[2];
+  p[2] = x[0] * y[1] - x[1] * y[0];
+
+  q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]);
+
+  // normalized cross
+  cross[0] = p[0] / q;
+  cross[1] = p[1] / q;
+  cross[2] = p[2] / q;
+
+  // compute derivatives
+  // derivative of inverse q (i.e. 1/q) w.r.t x and y
+  q_cubic = q * q * q;
+  d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic;
+  d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic;
+  d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic;
+  d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic;
+  d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic;
+  d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic;
+
+  // dcross/drl transposed
+  dcross_drl[0][0] = p[0] * d_invq_d_x0;
+  dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0;
+  dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0;
+
+  dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1;
+  dcross_drl[1][1] = p[1] * d_invq_d_x1;
+  dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1;
+
+  dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2;
+  dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2;
+  dcross_drl[2][2] = p[2] * d_invq_d_x2;
+
+  // dcross/drm transposed
+  dcross_drm[0][0] = p[0] * d_invq_d_y0;
+  dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0;
+  dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0;
+
+  dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1;
+  dcross_drm[1][1] = p[1] * d_invq_d_y1;
+  dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1;
+
+  dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2;
+  dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2;
+  dcross_drm[2][2] = p[2] * d_invq_d_y2;
+
+  // dcross/drk transposed
+  for (i = 0; i < DIM; i++) {
+    for (j = 0; j < DIM; j++) {
+      dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]);
+    }
+  }
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+
+// derivartive of transverse decay function f(rho) w.r.t rho
+double PairDRIP::td(double C0, double C2, double C4, double delta,
+    double const* const rvec, double r,
+    const double* const n,
+    double& rho_sq, double& dtd) const
+{
+  double n_dot_r = dot(n, rvec);
+
+  rho_sq = r * r - n_dot_r * n_dot_r;
+
+  if (rho_sq < 0) {   // in case n is [0, 0, 1] and rho_sq is negative due to numerical error
+    rho_sq = 0;
+  }
+
+  double del_sq = delta * delta;
+  double rod_sq = rho_sq / del_sq;
+  double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4));
+  dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq;
+
+  return td;
+}
+
+
+/* ---------------------------------------------------------------------- */
+// derivartive of dihedral angle func gij w.r.t rho, and atom positions
+double PairDRIP::dihedral(
+    const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
+    double* const d_dri, double* const d_drj,
+    double* const d_drk1, double* const d_drk2, double* const d_drk3,
+    double* const d_drl1, double* const d_drl2, double* const d_drl3)
+{
+  // get parameter
+  double B = p.B;
+  double eta = p.eta;
+  double cut_rhosq = p.rhocutsq;
+
+  // local vars
+  double cos_kl[3][3];          // cos_omega_k1ijl1, cos_omega_k1ijl2 ...
+  double d_dcos_kl[3][3];       // deriv of dihedral w.r.t to cos_omega_kijl
+  double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means
+                                // dcos_omega_k1ijl2 / drk
+
+
+  // if larger than cutoff of rho, return 0
+  if (rhosq >= cut_rhosq) {
+    d_drhosq = 0;
+    for (int dim = 0; dim < DIM; dim++) {
+      d_dri[dim] = 0;
+      d_drj[dim] = 0;
+      d_drk1[dim] = 0;
+      d_drk2[dim] = 0;
+      d_drk3[dim] = 0;
+      d_drl1[dim] = 0;
+      d_drl2[dim] = 0;
+      d_drl3[dim] = 0;
+    }
+    double dihe = 0.0;
+    return dihe;
+  }
+  // 3 neighs of atoms i and j
+  int k[3];
+  int l[3];
+  for (int m = 0; m < 3; m++) {
+    k[m] = nearest3neigh[i][m];
+    l[m] = nearest3neigh[j][m];
+  }
+
+  // cos_omega_kijl and the derivatives w.r.t coordinates
+  for (int m = 0; m < 3; m++) {
+    for (int n = 0; n < 3; n++) {
+      cos_kl[m][n] = deriv_cos_omega(
+          coordinates[k[m]], coordinates[i], coordinates[j], coordinates[l[n]],
+          dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
+    }
+  }
+
+  double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]);
+  double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]);
+  double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]);
+  double D2 = epart1 + epart2 + epart3;
+
+  // cutoff function
+  double d_drhosq_tap;
+  double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap);
+
+  // dihedral energy
+  double dihe = D0 * D2;
+
+  // deriv of dihedral w.r.t rhosq
+  d_drhosq = B * d_drhosq_tap * D2;
+
+  // deriv of dihedral w.r.t cos_omega_kijl
+  d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2];
+  d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2];
+  d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1];
+  d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2];
+  d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2];
+  d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1];
+  d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2];
+  d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2];
+  d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1];
+
+  // initialization to be zero and later add values
+  for (int dim = 0; dim < DIM; dim++) {
+    d_drk1[dim] = 0.;
+    d_drk2[dim] = 0.;
+    d_drk3[dim] = 0.;
+    d_dri[dim] = 0.;
+    d_drj[dim] = 0.;
+    d_drl1[dim] = 0.;
+    d_drl2[dim] = 0.;
+    d_drl3[dim] = 0.;
+  }
+
+  for (int m = 0; m < 3; m++) {
+    for (int dim = 0; dim < 3; dim++) {
+      d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim];
+      d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim];
+      d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim];
+      d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim];
+      d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim];
+      d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim];
+    }
+    for (int n = 0; n < 3; n++) {
+      for (int dim = 0; dim < 3; dim++) {
+        d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim];
+        d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim];
+      }
+    }
+  }
+
+  return dihe;
+}
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index c6628a96de..6c014dd9f1 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -77,6 +77,12 @@ class PairDRIP : public Pair {
   void DRIP_neigh();
 
 
+  // PARAMS
+  int ** nearest3neigh;  // nearest 3 neighbors of atoms
+
+
+
+
   /* ----Calculate the long-range cutoff term */
   inline double calc_Tap(double r_ij, double Rcut) {
     double Tap,r;

From 69e7a2a237dee6bd160e19c6594549db51ce3d94 Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Tue, 16 Apr 2019 11:32:47 -0500
Subject: [PATCH 072/311] add e3b water model

---
 doc/src/Commands_compute.txt     |   1 +
 doc/src/Commands_pair.txt        |   1 +
 doc/src/Eqs/e3b.tex              |  15 +
 doc/src/compute.txt              |   1 +
 doc/src/compute_pe_e3b.txt       |  60 +++
 doc/src/computes.txt             |   1 +
 doc/src/pair_e3b.txt             | 138 +++++++
 doc/src/pair_style.txt           |   1 +
 doc/src/pairs.txt                |   1 +
 examples/USER/e3b/README         |  10 +
 examples/USER/e3b/in.lammps      | 115 ++++++
 examples/USER/e3b/tip4p2005.mol  |  61 +++
 src/USER-MISC/compute_pe_e3b.cpp |  86 ++++
 src/USER-MISC/compute_pe_e3b.h   |  45 ++
 src/USER-MISC/pair_e3b.cpp       | 690 +++++++++++++++++++++++++++++++
 src/USER-MISC/pair_e3b.h         |  74 ++++
 16 files changed, 1300 insertions(+)
 create mode 100644 doc/src/Eqs/e3b.tex
 create mode 100644 doc/src/compute_pe_e3b.txt
 create mode 100644 doc/src/pair_e3b.txt
 create mode 100644 examples/USER/e3b/README
 create mode 100644 examples/USER/e3b/in.lammps
 create mode 100644 examples/USER/e3b/tip4p2005.mol
 create mode 100644 src/USER-MISC/compute_pe_e3b.cpp
 create mode 100644 src/USER-MISC/compute_pe_e3b.h
 create mode 100644 src/USER-MISC/pair_e3b.cpp
 create mode 100644 src/USER-MISC/pair_e3b.h

diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt
index f566702609..e36234a306 100644
--- a/doc/src/Commands_compute.txt
+++ b/doc/src/Commands_compute.txt
@@ -91,6 +91,7 @@ KOKKOS, o = USER-OMP, t = OPT.
 "pe/atom"_compute_pe_atom.html,
 "pe/mol/tally"_compute_tally.html,
 "pe/tally"_compute_tally.html,
+"pe/e3b"_compute_pe_e3b.html,
 "plasticity/atom"_compute_plasticity_atom.html,
 "pressure"_compute_pressure.html,
 "pressure/cylinder"_compute_pressure_cylinder.html,
diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index e887f0178a..f56c991322 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -80,6 +80,7 @@ OPT.
 "dpd/fdt/energy (k)"_pair_dpd_fdt.html,
 "dpd/tstat (go)"_pair_dpd.html,
 "dsmc"_pair_dsmc.html,
+"e3b"_pair_e3b.html,
 "eam (gikot)"_pair_eam.html,
 "eam/alloy (gikot)"_pair_eam.html,
 "eam/cd (o)"_pair_eam.html,
diff --git a/doc/src/Eqs/e3b.tex b/doc/src/Eqs/e3b.tex
new file mode 100644
index 0000000000..550538bf35
--- /dev/null
+++ b/doc/src/Eqs/e3b.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+\usepackage{amsmath}
+\begin{document}
+
+\begin{align*}
+E =& E_2 \sum_{i,j}e^{-k_2 r_{ij}} + E_A \sum_{\substack{i,j,k,\ell \\\in \textrm{type A}}} f(r_{ij})f(r_{k\ell}) + E_B \sum_{\substack{i,j,k,\ell \\\in \textrm{type B}}} f(r_{ij})f(r_{k\ell}) + E_C \sum_{\substack{i,j,k,\ell \\\in \textrm{type C}}} f(r_{ij})f(r_{k\ell}) \\
+f(r) =& e^{-k_3 r}s(r) \\
+s(r) =& \begin{cases}
+  1 & r<R_s \\
+  \displaystyle\frac{(R_f-r)^2(R_f-3R_s+2r)}{(R_f-R_s)^3} & R_s\leq r\leq R_f \\
+  0 & r>R_f\\
+\end{cases}
+\end{align*}
+
+\end{document}
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 87dbee57d6..047d838b2d 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -240,6 +240,7 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pe/atom"_compute_pe_atom.html - potential energy for each atom
 "pe/mol/tally"_compute_tally.html -
 "pe/tally"_compute_tally.html -
+"pe/e3b"_compute_pe_e3b.html - potential energy from pair_style e3b
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
 "pressure/cylinder"_compute_pressure_cylinder.html -
diff --git a/doc/src/compute_pe_e3b.txt b/doc/src/compute_pe_e3b.txt
new file mode 100644
index 0000000000..a47d8beaa9
--- /dev/null
+++ b/doc/src/compute_pe_e3b.txt
@@ -0,0 +1,60 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+compute pe/e3b command :h3
+
+[Syntax:]
+
+compute ID group-ID pe/e3b :pre
+
+ID, group-ID are documented in "compute"_compute.html command
+pe/e3b = style name of this compute command :ul
+
+[Examples:]
+
+compute 1 all pe/e3b :pre
+
+[Description:]
+
+Define a computation that calculates the contribution of "pair_style e3b"_pair_e3b.html to the potential energy.
+The specified group must be "all".
+See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom
+energies.
+These per-atom values could be summed for a group of atoms via the "compute reduce"_compute_reduce.html command.
+
+The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms.
+This compute calculates the total e3b contribution to the energy as well as each of the four terms.
+The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2.
+See "pair_style e3b"_pair_e3b.html for more details.
+
+:line
+
+[Output info:]
+
+This compute calculates a global scalar (the total e3b energy) and a global
+vector of length 4 (the four energy terms), which can be accessed by indices
+1-4.  These values can be used by any command that uses global scalar
+or vector values from a compute as input.  See the "Howto
+output"_Howto_output.html doc page for an overview of LAMMPS output
+options.
+
+The scalar and vector values calculated by this compute are
+"extensive" and in energy
+"units"_units.html.
+
+[Restrictions:]
+
+This compute must be used with "pair_style e3b"_pair_e3b.html.
+
+[Related commands:]
+
+"pair_style e3b"_pair_e3b.html,
+"compute pe"_compute_pe.html,
+"compute pe/atom"_compute_pe_atom.html
+
+[Default:] none
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index 926b8da222..eefbe5116c 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -66,6 +66,7 @@ Computes :h1
    compute_pair_local
    compute_pe
    compute_pe_atom
+   compute_pe_e3b
    compute_plasticity_atom
    compute_pressure
    compute_pressure_cylinder
diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt
new file mode 100644
index 0000000000..1121cd4034
--- /dev/null
+++ b/doc/src/pair_e3b.txt
@@ -0,0 +1,138 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style e3b command :h3
+
+[Syntax:]
+
+pair_style e3b Otype :pre
+Otype = atom type for oxygen :l
+
+pair_coeff * * keyword :pre
+one or more keyword/value pairs must be appended. :l
+keyword = {preset} or {Ea} or {Eb} or {Ec} or {E2} or {K3} or {K2} or {Rs} or {Rc3} or {Rc2} or {bondL} or {neigh} :l
+If the {preset} keyword is given, no others are needed.
+Otherwise, all are mandatory except for {neigh}.
+The {neigh} keyword is always optional. :l
+  {preset} arg = {2011} or {2015} = which set of predefined parameters to use
+  	   2011 = use the potential parameters from "(Tainter 2011)"_#Tainter2011
+  	   2015 = use the potential parameters from "(Tainter 2015)"_#Tainter2015
+  {Ea} arg = three-body energy for type A hydrogen bonding interactions (energy units)
+  {Eb} arg = three-body energy for type B hydrogen bonding interactions (energy units)
+  {Ec} arg = three-body energy for type C hydrogen bonding interactions (energy units)
+  {E2} arg = two-body energy correction (energy units)
+  {K3} arg = three-body exponential constant (inverse distance units)
+  {K2} arg = two-body exponential constant (inverse distance units)
+  {Rc3} arg = three-body cutoff (distance units)
+  {Rc2} arg = two-body cutoff (distance units)
+  {Rs} arg = three-body switching function cutoff (distance units)
+  {bondL} arg = intramolecular OH bond length (distance units)
+  {neigh} arg = approximate integer number of molecules within Rc3 of an oxygen atom :pre
+
+[Examples:]
+
+pair_style e3b 1
+pair_coeff * * Ea 35.85 Eb -240.2 Ec 449.3 E2 108269.9 K3 1.907 K2 4.872 Rc3 5.2 Rc2 5.2 Rs 5.0 bondL 0.9572 :pre
+
+pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5
+pair_coeff * * e3b preset 2011 :pre
+
+[Description:]
+
+The {e3b} style computes an \"explicit three-body\" (E3B) potential for water "(Kumar 2008)"_#Kumar.
+
+:c,image(Eqs/e3b.jpg)
+
+This potential was developed as a water model that includes the three-body cooperativity of hydrogen bonding explicitly.
+To use it in this way, it must be applied in conjunction with a conventional two-body water model, through {pair_style hybrid/overlay}.
+The three body interactions are split into three types: A, B, and C.
+Type A corresponds to anti-cooperative double hydrogen bond donor interactions.
+Type B corresponds to the cooperative interaction of molecules that both donate and accept a hydrogen bond.
+Type C corresponds to anti-cooperative double hydrogen bond acceptor interactions.
+The three-body interactions are smoothly cutoff by the switching function s(r) between Rs and Rc3.
+The two-body interactions are designed to correct for the effective many-body interactions implicitly included in the conventional two-body potential.
+The two-body interactions are cut off sharply at Rc2, because K3 is typically significantly smaller than K2.
+See "(Kumar 2008)"_#Kumar for more details.
+
+Only a single {pair_coeff} command is used with the {e3b} style.
+The 1st two arguments must be * *.
+The oxygen atom type for the pair style is passed as the only argument to the {pair_style} command, not in the {pair_coeff} command.
+The hydrogen atom type is inferred by the ordering of the atoms.
+
+NOTE: Every atom of type Otype must be part of a water molecule.
+Each water molecule must have consecutive IDs with the oxygen first.
+This pair style does not test that this criteria is met.
+
+The {pair_coeff} command must have at least one keyword/value pair, as described above.
+The {preset} keyword sets the potential parameters to the values used in "(Tainter 2011)"_#Tainter2011 or "(Tainter 2015)"_#Tainter2015.
+To use the water models defined in those references, the {e3b} style should always be used in conjunction with an {lj/cut/tip4p/long} style through {pair_style hybrid/overlay}, as demonstrated in the second example above.
+The {preset 2011} option should be used with the "TIP4P water model"_Howto_tip4p.html.
+The {preset 2015} option should be used with the "TIP4P/2005 water model"_Howto_tip4p.html.
+If the {preset} keyword is used, no other keyword is needed.
+Changes to the preset parameters can be made by specifying the {preset} keyword followed by the specific parameter to change, like {Ea}.
+Note that the other keywords must come after {preset} in the pair_style command.
+The {e3b} style can also be used to implement any three-body potential of the same form by specifying all the keywords except {neigh}: {Ea}, {Eb}, {Ec}, {E2}, {K3}, {K2}, {Rc3}, {Rc2}, {Rs}, and {bondL}.
+The keyword {bondL} specifies the intramolecular OH bond length of the water model being used.
+This is needed to include H atoms that are within the cutoff even when the attached oxygen atom is not.
+
+This pair style allocates arrays sized according to the number of pairwise interactions within Rc3.
+To do this it needs an estimate for the number of water molecules within Rc3 of an oxygen atom.
+This estimate defaults to 10 and can be changed using the {neigh} keyword, which takes an integer as an argument.
+If the neigh setting is too small, the simulation will fail with the error "neigh is too small".
+If the neigh setting is too large, the pair style will use more memory than necessary.
+
+This pair style makes 4 different contributions to the potential energy from the E2, Ea, Eb, and Ec terms above.
+The value of each of these terms can be computed using "compute pe/e3b"_compute_pe_e3b.html.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support the "pair_modify"_pair_modify.html
+shift, table, and tail options.
+
+This pair style does not write its information to "binary restart
+files"_restart.html, since it is stored in potential files.  Thus, you
+need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+
+This pair style is incompatible with "respa"_run_style.html.
+
+:line
+
+[Restrictions:]
+
+This pair style is part of the USER-MISC package.  It is only enabled
+if LAMMPS was built with that package.  See the "Build
+package"_Build_package.html doc page for more info.
+
+This pair style requires the "newton"_newton.html setting to be "on"
+for pair interactions.
+
+This pair style requires a fixed number of atoms in the simulation, so it is incompatible with fixes like "fix deposit"_fix_deposit.html.
+If the number of atoms changes between runs, this pair style must be re-initialized by calling the {pair_style} and {pair_coeffs} commands.
+This is not a fundamental limitation of the pair style, but the code currently does not support a variable number of atoms.
+
+The {preset} keyword currently only works with real, metal, si, and cgs "units"_units.html.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html, "compute pe/e3b"_compute_pe_e3b.html
+
+[Default:]
+
+The option default for the {neigh} keyword is 10.
+
+:line
+
+:link(Kumar)
+[(Kumar)] Kumar and Skinner, J. Phys. Chem. B, 112, 8311 (2008)
+:link(Tainter2011)
+[(Tainter 2011)] Tainter, Pieniazek, Lin, and Skinner, J. Chem. Phys., 134, 184501 (2011)
+:link(Tainter2015)
+[(Tainter 2015)] Tainter, Shi, and Skinner, 11, 2268 (2015)
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index f6fcd110d8..27cc168236 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -147,6 +147,7 @@ accelerated styles exist.
 "dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy
 "dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting
 "dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
+"e3b"_pair_e3b.html - Explicit-three body (E3B) water model
 "eam"_pair_eam.html - embedded atom method (EAM)
 "eam/alloy"_pair_eam.html - alloy EAM
 "eam/cd"_pair_eam.html - concentration-dependent EAM
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 30dcc8fd4b..119771cd0d 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -32,6 +32,7 @@ Pair Styles :h1
    pair_dpd
    pair_dpd_fdt
    pair_dsmc
+   pair_e3b
    pair_eam
    pair_edip
    pair_eff
diff --git a/examples/USER/e3b/README b/examples/USER/e3b/README
new file mode 100644
index 0000000000..7f13c60386
--- /dev/null
+++ b/examples/USER/e3b/README
@@ -0,0 +1,10 @@
+The input script in.lammps simulates bulk water using the 2015 E3B potential.
+It can be modified to use the 2011 E3B potential by
+   1) using a tip4p molecule file instead of tip4p2005.mol
+   2) changing the qdist parameter for lj/cut/tip4p/long in the pair_style
+   hybrid/overlay command
+   3) using the 2011 "preset" command in the e3b pair_coeff command
+This script also demonstrates the use of compute pe/e3b to calculate the
+potential energy contribution of the e3b pair style. These potential energy
+contributions can be found in the output file e3b.txt. See the LAMMPS
+documentation for more details.
\ No newline at end of file
diff --git a/examples/USER/e3b/in.lammps b/examples/USER/e3b/in.lammps
new file mode 100644
index 0000000000..3960c9ad5e
--- /dev/null
+++ b/examples/USER/e3b/in.lammps
@@ -0,0 +1,115 @@
+#LAMMPS input file
+#to simulate bulk E3B3 water model
+
+#####################################################################
+clear
+
+variable	samp_rate 	equal 10
+variable	thermo_rate 	equal 10
+variable	Wlat		equal 3.10744  #for water density 0.997g/mL
+variable        L		equal 3  #(L*2)^3 = Nmolec, L=3 -> N=216
+
+variable	equil		equal 100
+variable	run		equal 100
+
+variable	ts		equal 2.0
+variable	Tdamp		equal 100*${ts}
+variable 	Pdamp		equal 1000*${ts}
+variable	myT		equal 298.0
+variable	myP		equal 1.0
+
+units 		real
+atom_style	full
+
+dimension 	3
+
+boundary 	p p p
+
+#############################################################################
+#setup box
+
+lattice	  	sc ${Wlat}
+region		simbox block -$L $L -$L $L -$L $L units lattice
+
+#############################################################################
+#set up potential
+
+create_box	2 simbox bond/types 1 angle/types 1 extra/bond/per/atom 2 &
+		extra/special/per/atom 2 extra/angle/per/atom 1
+
+molecule 	h2o tip4p2005.mol
+mass            1 15.9994 #oxygen
+mass            2 1.008   #hydrogen
+
+pair_style 	hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
+pair_modify 	table 0 table/disp 0 shift yes
+
+bond_style  	harmonic
+angle_style 	harmonic
+
+kspace_style 	pppm/tip4p 1.0e-6
+
+pair_coeff 	* * lj/cut/tip4p/long 0.0 0.0
+pair_coeff	1 1 lj/cut/tip4p/long 0.1852 3.1589
+pair_coeff	* * e3b preset 2015
+
+#intramolecular bond/angle coeffs very stiff for minimization
+bond_coeff	1 100000 0.9572
+angle_coeff	1 100000 104.52
+
+#############################################################################
+#setup for run
+thermo 		${thermo_rate}
+thermo_style 	custom step vol temp epair pe etotal press density
+
+timestep 	${ts}
+run_style 	verlet
+
+neighbor	2.0 bin
+neigh_modify	every 1 delay 3 check yes
+
+#############################################################################
+#make atoms and rough minimze
+create_atoms	0 box mol h2o 15856
+
+#dump positions only in first batch run
+dump 		7 all custom ${samp_rate} dump.lammpstrj id x y z
+dump_modify	7 sort id
+
+min_style 	cg
+minimize	1.0e-4 1.0e-4 10000 100000
+
+#potential coeffs aren't too important since will be rigid anyways
+bond_coeff	1 554.13 0.9572
+angle_coeff	1 45.769 104.52
+
+
+#############################################################################
+#initialize velocity and rigid constraint
+
+fix 		rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 mol h2o
+velocity 	all create ${myT} 15856 dist gaussian rot yes mom yes
+
+#scale velocity
+run		0
+velocity	all scale ${myT}
+
+compute    	e3b all pe/e3b
+fix		e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] &
+		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+
+#############################################################################
+#equilibrate bulk water at NVT
+
+fix 		1 all nvt temp ${myT} ${myT} ${Tdamp}
+run 		${equil}
+
+#############################################################################
+#run at NVT
+
+dump 		1 all custom ${samp_rate} dump.lammpstrj id x y z type
+dump_modify	1 sort id
+
+run 		${run}
+
+write_restart 	lammps.restart
diff --git a/examples/USER/e3b/tip4p2005.mol b/examples/USER/e3b/tip4p2005.mol
new file mode 100644
index 0000000000..8dff52bebe
--- /dev/null
+++ b/examples/USER/e3b/tip4p2005.mol
@@ -0,0 +1,61 @@
+#TIP4P/2005 H20 water molecule, parameters from section 6.9 of LAMMPS manual
+3 atoms
+2 bonds
+1 angles
+
+Coords
+
+1  0.0 		0.0 		0.0
+2  0.58588228 	0.75695033 	0.0
+3  0.58588228  -0.75695033 	0.0
+
+Types
+
+1 1
+2 2
+3 2
+
+Charges
+
+1  -1.1128
+2  0.5564
+3  0.5564
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+
+Angles
+
+1 1 2 1 3
+
+Special Bond Counts
+
+1 2 0 0
+2 1 1 0
+3 1 1 0
+
+Special Bonds
+
+1 2 3
+2 1 3
+3 1 2
+
+Shake Flags
+
+1 1
+2 1
+3 1
+
+Shake Atoms
+
+1 1 2 3
+2 1 2 3
+3 1 2 3
+
+Shake Bond Types
+
+1 1 1 1
+2 1 1 1
+3 1 1 1
diff --git a/src/USER-MISC/compute_pe_e3b.cpp b/src/USER-MISC/compute_pe_e3b.cpp
new file mode 100644
index 0000000000..9301883ac2
--- /dev/null
+++ b/src/USER-MISC/compute_pe_e3b.cpp
@@ -0,0 +1,86 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong
+Also used code from compute_pe.cpp
+------------------------------------------------------------------------- */
+
+#include "compute_pe_e3b.h"
+#include "pair_e3b.h"
+
+#include "pair.h"
+#include "update.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputePEE3B::ComputePEE3B(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg), e3b(NULL)
+{
+  //        0  1   2
+  //compute ID grp pe/e3b
+  if (narg != 3) error->all(FLERR,"Illegal compute pe/e3b command");
+
+  scalar_flag = 1;
+  vector_flag = 1;
+  size_vector = 4; //etotA,etotB,etotC,etot2
+  extvector = extscalar = 1;
+  timeflag = 1;
+
+  peflag = 1;                   // we need Pair::ev_tally() to be run
+
+  invoked_vector = invoked_scalar = -1;
+  vector = new double[size_vector];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputePEE3B::~ComputePEE3B()
+{
+  delete[] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePEE3B::init() {
+  Pair *pair = force->pair_match("e3b",false,0);
+  if (pair==NULL)
+    error->all(FLERR,"This compute must be used with pair_style e3b");
+
+  e3b = (PairE3B *) pair;
+  if (e3b==NULL)
+    error->all(FLERR,"something went wrong");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePEE3B::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_scalar)
+    error->all(FLERR,"Energy was not tallied on needed timestep");
+
+  // sum energies across procs
+  MPI_Allreduce(e3b->etot,vector,4,MPI_DOUBLE,MPI_SUM,world);
+}
+
+double ComputePEE3B::compute_scalar() {
+  invoked_scalar = update->ntimestep;
+  if (invoked_scalar != invoked_vector)
+    compute_vector();
+
+  scalar = vector[0]+vector[1]+vector[2]+vector[3];
+  return scalar;
+}
diff --git a/src/USER-MISC/compute_pe_e3b.h b/src/USER-MISC/compute_pe_e3b.h
new file mode 100644
index 0000000000..a23c48b38d
--- /dev/null
+++ b/src/USER-MISC/compute_pe_e3b.h
@@ -0,0 +1,45 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(pe/e3b,ComputePEE3B)
+
+#else
+
+#ifndef LMP_COMPUTE_PEE3B_H
+#define LMP_COMPUTE_PEE3B_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputePEE3B : public Compute {
+
+ public:
+  ComputePEE3B(class LAMMPS *, int, char **);
+  virtual ~ComputePEE3B();
+
+  void init();
+
+  double compute_scalar();
+  void   compute_vector();
+
+ private:
+  class PairE3B *e3b;
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
new file mode 100644
index 0000000000..84a3400787
--- /dev/null
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -0,0 +1,690 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Written by Steven E Strong and Nicholas J Hestand
+   Adapted from MANYBODY/pair_sw.cpp and an
+   implementation of E3B in GROMACS by Craig Tainter (?)
+------------------------------------------------------------------------- */
+
+#include "pair_e3b.h"
+
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "neigh_list.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+#include "update.h"
+#include "domain.h"
+#include "citeme.h"
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+
+//these are defined here to avoid confusing hardcoded indicies, but
+//they do not allow flexibility. If they are changed the code will break
+#define DIM 3
+#define NUMH 2  //number of hydrogen atoms per water molecule
+#define NUMO 2  //number of oxygen atoms per pair of water molecules
+#define BOND_DELTA 1.01   //buffer for OH bonds that aren't perfectly rigid
+
+using namespace LAMMPS_NS;
+/* ---------------------------------------------------------------------- */
+
+PairE3B::PairE3B(LAMMPS *lmp) : Pair(lmp),pairPerAtom(10)
+{
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+
+  allocatedE3B = false;
+  pairO  = NULL;
+  pairH  = NULL;
+  exps   = NULL;
+  del3   = NULL;
+  fpair3 = NULL;
+  sumExp = NULL;
+}
+
+/* ----------------------------------------------------------------------
+   check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairE3B::~PairE3B()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+  if (allocatedE3B) {
+    memory->destroy(pairO);
+    memory->destroy(pairH);
+    memory->destroy(exps);
+    memory->destroy(del3);
+    memory->destroy(fpair3);
+    memory->destroy(sumExp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairE3B::compute(int eflag, int vflag)
+{
+  int i,j,k,h,ii,jj,hh,kk,inum,jnum,otherO;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq,tmpexp;
+  double fxtmp,fytmp,fztmp,fix,fiy,fiz;
+  double delxh,delyh,delzh,rsqh,tmpr;
+  double scFact1,scFact2,scEng,scDer;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  bool addedH;
+
+  if (natoms != atom->natoms)
+    error->all(FLERR,"pair E3B requires a fixed number of atoms");
+
+  //clear sumExp array
+  memset(sumExp,0.0,nbytes);
+
+  evdwl = 0.0;
+  etot[0]=etot[1]=etot[2]=etot[3]=0.0;
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+  int npair = 0;
+  // loop over half neighbor list of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    if (type[i]!=typeO)
+      continue;
+
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    fix = fiy = fiz = 0.0;
+
+    // two-body interactions
+    jlist = firstneigh[i];
+    jnum  = numneigh[i];
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      //skip unless O-O interaction
+      if (type[j]!=typeO)
+        continue;
+
+      jtag = tag[j];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq  = delx*delx + dely*dely + delz*delz; //OO distance
+
+      //two body interaction
+      //not shifted b/c k2=4.87/A, so at cutoff (5.2A) e^(-kr) = 1e-11
+      if (rsq < rc2sq) {
+	tmpr    = sqrt(rsq);
+	tmpexp  = e2 * exp(-k2*tmpr);
+	fpair   = k2 * tmpexp / tmpr;
+
+	fxtmp    = delx*fpair;
+	fytmp    = dely*fpair;
+	fztmp    = delz*fpair;
+	fix     += fxtmp;
+	fiy     += fytmp;
+	fiz     += fztmp;
+	f[j][0] -= fxtmp;
+	f[j][1] -= fytmp;
+	f[j][2] -= fztmp;
+
+	if (evflag) {
+	  ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz);
+	  etot[3] += tmpexp;
+	}
+      } //end if rsq<rc2sq
+
+      //accumulate info about each OH pair for later 3body stuff
+      //test OO distance with augmented cutoff to account for dangling Hs
+      if (rsq < rc3deltaSq) {
+	//pairO and pairH are set here even if no Hs are within the cutoff
+	//in that case, npair is not incremented and they will be overwritten
+	pairO[npair][0] = i;
+	pairO[npair][1] = j;
+	addedH = false;
+
+	for (kk=0; kk<NUMO; kk++) {
+	  k  = pairO[npair][kk];
+	  otherO = pairO[npair][(kk+1)%2];
+	  for (hh=0; hh<NUMH; hh++) {
+	    h=atom->map(tag[otherO]+hh+1);
+	    //if hydrogen atom is missing, bond potential or shake will
+	    //catch this, so don't need to check here
+	    //if (h<0)
+	    //  error->one(FLERR,"hydrogen atom missing");
+	    h = domain->closest_image(otherO,h);
+	    pairH[npair][kk][hh] = h;
+
+	    delxh = x[k][0] - x[h][0];
+	    delyh = x[k][1] - x[h][1];
+	    delzh = x[k][2] - x[h][2];
+	    rsqh = delxh*delxh + delyh*delyh + delzh*delzh;
+
+	    if (rsqh < rc3sq) {
+
+	      tmpr         = sqrt(rsqh);
+	      tmpexp       = exp(-k3*tmpr);
+	      if (tmpr > rs) {
+		scFact1    = rc3-tmpr;
+		scFact2    = sc_num + 2*tmpr;
+		scEng      = scFact1*scFact1*scFact2*sc_denom;
+		scDer      = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom;
+	      } else  {
+		scDer = k3;
+		scEng = 1.0;
+	      }
+
+	      //need to keep fpair3 separate from del3 for virial
+	      fpair3[npair][kk][hh]  = scDer*tmpexp/tmpr;
+	      tmpexp                *= scEng;
+	      exps[npair][kk][hh]    = tmpexp;
+	      del3[npair][kk][hh][0] = delxh;
+	      del3[npair][kk][hh][1] = delyh;
+	      del3[npair][kk][hh][2] = delzh;
+
+	      //accumulate global vector of sum(e^kr)
+	      //tags start at 1, so subtract one to index sumExp
+	      sumExp[tag[k]-1] += tmpexp;
+	      sumExp[tag[h]-1] += tmpexp;
+
+	      addedH = true;
+	    } else {
+	      exps  [npair][kk][hh] = 0.0;
+	      fpair3[npair][kk][hh] = 0.0;
+	    } //if < rc3sq
+	  } //end loop through 2 Hs
+	} //end for kk in NUMO
+	//if added a pair, check if array is too small and grow
+	if (addedH) {
+	  npair++;
+	  if (npair >= pairmax)
+	    error->one(FLERR,"neigh is too small");
+	}
+      } //end if < rc3deltaSq
+    } //end for jj neigh
+
+    //add 2-body forces on i
+    f[i][0] += fix;
+    f[i][1] += fiy;
+    f[i][2] += fiz;
+  } //end for ii
+
+  //communicate sumExp array
+  //tested that no change in speed with MPI_IN_PLACE
+  MPI_Allreduce(MPI_IN_PLACE,sumExp,maxID,MPI_DOUBLE,MPI_SUM,world);
+
+  //now loop through list of pairs, calculating 3body forces
+  int j2,otherH;
+  double partA,partB,partC;
+  for (ii = 0; ii < npair; ii++) {
+
+    for (kk=0; kk<NUMO; kk++) {
+      i      = pairO[ii][kk];
+      otherO = (kk+1)%2;
+      partB = eb*(  sumExp[tag[pairO[ii][otherO]   ]-1]
+		    + sumExp[tag[pairH[ii][otherO][0]]-1]
+		    + sumExp[tag[pairH[ii][otherO][1]]-1]
+		    - 2*(exps[ii][otherO][0] + exps[ii][otherO][1]));
+      partC = ec*(sumExp[tag[i]-1] - exps[ii][kk][0] - exps[ii][kk][1]);
+
+      for (hh=0; hh<NUMH; hh++) {
+	j  = pairH[ii][kk][hh];
+
+	//type A
+	otherH = (hh+1)%2;
+	j2 = pairH[ii][kk][otherH];
+
+	partA = ea*(sumExp[tag[j2]-1] - exps[ii][kk][otherH]); //not full energy yet
+	fpair = partA*fpair3[ii][kk][hh];
+	fxtmp = fpair*del3[ii][kk][hh][0];
+	fytmp = fpair*del3[ii][kk][hh][1];
+	fztmp = fpair*del3[ii][kk][hh][2];
+
+	f[i][0] += fxtmp;
+	f[i][1] += fytmp;
+	f[i][2] += fztmp;
+	f[j][0] -= fxtmp;
+	f[j][1] -= fytmp;
+	f[j][2] -= fztmp;
+
+	if (evflag) {
+	  evdwl = partA*exps[ii][kk][hh]*0.5; //mult by exp on this H
+	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+	  etot[0] += evdwl;
+	}
+
+	//type B
+	fpair = partB*fpair3[ii][kk][hh];
+	fxtmp = fpair*del3[ii][kk][hh][0];
+	fytmp = fpair*del3[ii][kk][hh][1];
+	fztmp = fpair*del3[ii][kk][hh][2];
+
+	f[i][0] += fxtmp;
+	f[i][1] += fytmp;
+	f[i][2] += fztmp;
+	f[j][0] -= fxtmp;
+	f[j][1] -= fytmp;
+	f[j][2] -= fztmp;
+
+	if (evflag) {
+	  evdwl = partB*exps[ii][kk][hh]*0.5; //mult by exp on this H
+	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+	  etot[1] += evdwl;
+	}
+
+	//type C
+	fpair = partC*fpair3[ii][kk][hh];
+	fxtmp = fpair*del3[ii][kk][hh][0];
+	fytmp = fpair*del3[ii][kk][hh][1];
+	fztmp = fpair*del3[ii][kk][hh][2];
+
+	f[i][0] += fxtmp;
+	f[i][1] += fytmp;
+	f[i][2] += fztmp;
+	f[j][0] -= fxtmp;
+	f[j][1] -= fytmp;
+	f[j][2] -= fztmp;
+
+	if (evflag) {
+	  evdwl = partC*exps[ii][kk][hh]*0.5; //mult by exp on this H
+	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+	  etot[2] += evdwl;
+	}
+      } //end for hh in NUMH
+    } //end for kk in NUMO
+  } //end for ii in npairs
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairE3B::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+void PairE3B::allocateE3B()
+{
+  allocatedE3B = true;
+
+  //TODO: get memory->grow working for 4d arrays
+  pairmax = atom->nlocal*pairPerAtom;    //initial guess for size of pair lists
+  memory->create(pairO ,pairmax,NUMO         ,"pair:pairO");
+  memory->create(pairH ,pairmax,NUMO,NUMH    ,"pair:pairH");
+  memory->create(exps  ,pairmax,NUMO,NUMH    ,"pair:exps");
+  memory->create(fpair3,pairmax,NUMO,NUMH    ,"pair:fpair3");
+  memory->create(del3  ,pairmax,NUMO,NUMH,DIM,"pair:del3");
+
+  natoms=atom->natoms;
+  maxID=find_maxID();
+  if (!natoms)
+    error->all(FLERR,"No atoms found");
+  memory->create(sumExp,maxID,"pair:sumExp");
+  nbytes = sizeof(double) * maxID;
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairE3B::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+  typeO=force->inumeric(FLERR,arg[0]);
+  if (typeO<1 || typeO>atom->ntypes)
+    error->all(FLERR,"Invalid Otype: out of bounds");
+}
+
+/* ----------------------------------------------------------------------
+   coeffs must be * * keyword/value
+   keyword/values set the potential parameters
+------------------------------------------------------------------------- */
+void PairE3B::coeff(int narg, char **arg)
+{
+  if (!allocated) allocate();
+
+  //1=* 2=* 3/4=1st keyword/value
+  if (narg < 4)
+    error->all(FLERR,"There must be at least one keyword given to pair_coeff");
+
+  // ensure I,J args are * *
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+ // clear setflag since coeff() called once with I,J = * *
+  int n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  setflag[typeO][typeO]=1;
+
+  //parse keyword/value pairs
+  double bondL=0.0; //OH bond length
+  bool repeatFlag=false;
+  int presetFlag;
+
+  //clear parameters
+  e2=ea=eb=ec=k3=k2=NAN;
+  rs=rc3=rc2=0.0;
+
+  int iarg = 2; //beginning of keyword/value pairs
+  while(iarg < narg) {
+    char *keyword = arg[iarg++];
+    if (checkKeyword(keyword,"Ea",1,narg-iarg))
+      ea=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"Eb",1,narg-iarg))
+      eb=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"Ec",1,narg-iarg))
+      ec=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"K3",1,narg-iarg))
+      k3=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"Rs",1,narg-iarg))
+      rs=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"Rc3",1,narg-iarg))
+      rc3=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"Rc2",1,narg-iarg))
+      rc2=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"bondL",1,narg-iarg))
+      bondL=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"E2",1,narg-iarg))
+      e2=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"K2",1,narg-iarg))
+      k2=force->numeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"neigh",1,narg-iarg))
+      pairPerAtom=force->inumeric(FLERR,arg[iarg++]);
+    else if (checkKeyword(keyword,"preset",1,narg-iarg)) {
+      presetFlag=force->inumeric(FLERR,arg[iarg++]);
+      presetParam(presetFlag,repeatFlag,bondL);
+    } else {
+      char str[256];
+      snprintf(str,256,"Keyword %s is unknown",keyword);
+      error->all(FLERR,str);
+    }
+  }
+
+  checkInputs(bondL);
+
+  //cutmax for neighbor listing
+  cutmax = std::max(rc2,rc3);
+  rc2sq  = rc2*rc2;
+  rc3sq  = rc3*rc3;
+  rc3deltaSq = (rc3+bondL)*(rc3+bondL);
+
+  double tmpfact=1.0/(rc3-rs);
+  sc_denom=tmpfact*tmpfact*tmpfact;
+  sc_num=rc3-3*rs;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair styles
+------------------------------------------------------------------------- */
+
+void PairE3B::init_style()
+{
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair style E3B requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR,"Pair style E3B requires newton pair on");
+
+  // need a half neighbor list
+  int irequest = neighbor->request(this,instance_me);
+  //don't need this, half is default
+  //neighbor->requests[irequest]->half = 0;
+
+  if (!force->pair_match("tip4p",false,0))
+    if (comm->me==0) error->warning(FLERR,"E3B pair_style is designed for use with hybrid/overlay tip4p style");
+
+  if (!allocatedE3B) allocateE3B();
+}
+
+
+static const char cite_E3B1[] =
+  "Explicit Three-Body (E3B) potential for water:\n\n"
+  "@article{kumar_water_2008,\n"
+  "title = {Water Simulation Model with Explicit Three-Molecule Interactions},\n"
+  "volume = {112},\n"
+  "doi = {10.1021/jp8009468},\n"
+  "number = {28},\n"
+  "journal = {J Phys. Chem. B},\n"
+  "author = {Kumar, R. and Skinner, J. L.},\n"
+  "year = {2008},\n"
+  "pages = {8311--8318}\n"
+  "}\n\n";
+
+static const char cite_E3B2[] =
+  "Explicit Three-Body (E3B) potential for water:\n\n"
+  "@article{tainter_robust_2011,\n"
+  "title = {Robust three-body water simulation model},\n"
+  "volume = {134},\n"
+  "doi = {10.1063/1.3587053},\n"
+  "number = {18},\n"
+  "journal = {J. Chem. Phys},\n"
+  "author = {Tainter, C. J. and Pieniazek, P. A. and Lin, Y.-S. and Skinner, J. L.},\n"
+  "year = {2011},\n"
+  "pages = {184501}\n"
+  "}\n\n";
+
+static const char cite_E3B3[] =
+  "Explicit Three-Body (E3B) potential for water:\n\n"
+  "@article{tainter_reparametrized_2015,\n"
+  "title = {Reparametrized {E3B} (Explicit Three-Body) Water Model Using the {TIP4P/2005} Model as a Reference},\n"
+  "volume = {11},\n"
+  "doi = {10.1021/acs.jctc.5b00117},\n"
+  "number = {5},\n"
+  "journal = {J. Chem. Theory Comput.},\n"
+  "author = {Tainter, Craig J. and Shi, Liang and Skinner, James L.},\n"
+  "year = {2015},\n"
+  "pages = {2268--2277}\n"
+  "}\n\n";
+
+void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
+  if (repeatFlag) {
+    error->all(FLERR,
+	       "Cannot request two different sets of preset parameters");
+  }
+  repeatFlag=true;
+
+  if (!isnan(ea) || !isnan(eb) || !isnan(ec) || !isnan(e2) || bondL!=0.0 ||
+      !isnan(k3) || !isnan(k2) || rs!=0.0 || rc3!=0.0 || rc2!=0.0 )
+    error->all(FLERR,"Preset keyword will overwrite another keyword setting");
+
+  double econv,lconv;
+  if (strcmp(update->unit_style,"real") == 0) {
+    econv=1.0/4.184;
+    lconv=1.0;
+  } else if (strcmp(update->unit_style,"metal") == 0) {
+    econv=0.103653271;
+    lconv=1.0;
+  } else if (strcmp(update->unit_style,"si") == 0) {
+    econv=1.660578e-21;
+    lconv=1e-10;
+  } else if (strcmp(update->unit_style,"cgs") == 0) {
+    econv=1.660578e-14;
+    lconv=1e-8;
+  } else {
+    char str[256];
+    snprintf(str,256,
+	     "Pre-defined E3B parameters have not been set for %s units.",
+	     update->unit_style);
+      error->all(FLERR,str);
+  }
+
+  //here parameters are defined in kJ/mol and A
+  //they will be converted to the lammps units after
+  if (flag==2008) {
+    error->all(FLERR,"\"preset 2008\" is not yet supported, because this would require distinct k3 coefficients, use \"preset 2011\" or \"preset 2015\"");
+    if (lmp->citeme) lmp->citeme->add(cite_E3B1);
+    ea  = 4699.6;
+    eb  =-2152.9;
+    ec  = 1312.7;
+    //ka  = 1.0/1.88;
+    //kb  = 1.0/1.71;
+    //kc  = 1.0/1.56;
+    e2  = 1.925e6;
+    k2  = 4.67;
+    rs  = 5.0;
+    rc3 = 5.2;
+    rc2 = 5.2;
+    bondL = 0.9572;
+  } else if (flag==2011) {
+    if (lmp->citeme) lmp->citeme->add(cite_E3B2);
+    ea  = 1745.7;
+    eb  =-4565.0;
+    ec  = 7606.8;
+    k3  = 1.907;
+    e2  = 2.349e6;
+    k2  = 4.872;
+    rs  = 5.0;
+    rc3 = 5.2;
+    rc2 = 5.2;
+    bondL = 0.9572;
+  } else if (flag==2015) {
+    if (lmp->citeme) lmp->citeme->add(cite_E3B3);
+    ea  = 150.0;
+    eb  =-1005.0;
+    ec  = 1880.0;
+    k3  = 1.907;
+    e2  = 0.453e6;
+    k2  = 4.872;
+    rs  = 5.0;
+    rc3 = 5.2;
+    rc2 = 5.2;
+    bondL = 0.9572;
+  } else
+    error->all(FLERR,"Unknown argument: preset only takes 2011 or 2015 as arguments");
+
+  //convert units
+  ea *= econv;
+  eb *= econv;
+  ec *= econv;
+  e2 *= econv;
+  k3 /= lconv;
+  k2 /= lconv;
+  rs *= lconv;
+  rc2 *= lconv;
+  rc3 *= lconv;
+  bondL *= lconv*BOND_DELTA;
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+//pair.cpp::init uses this to set cutsq array, used for neighboring, etc
+double PairE3B::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  return cutmax;
+}
+
+bool PairE3B::checkKeyword(const char *thiskey,const char *test,const int nVal, const int nRem) {
+  if (strcmp(thiskey,test) == 0) {
+    if(nRem<nVal) {
+      char str[256];
+      snprintf(str,256,"Too few arguments to \"%s\" keyword.",test);
+      error->all(FLERR,str);
+    }
+    return true;
+  }
+  return false;
+}
+
+//find max atom ID for all atoms
+//from fix_deposit.cpp
+tagint PairE3B::find_maxID()
+{
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  tagint max = 0;
+  tagint maxID;
+  for (int i = 0; i < nlocal; i++) max = MAX(max,tag[i]);
+  MPI_Allreduce(&max,&maxID,1,MPI_LMP_TAGINT,MPI_MAX,world);
+
+  return maxID;
+}
+
+void PairE3B::checkInputs(const double &bondL) {
+  //first check that all necessary values were set
+  if (rc2==0.0)
+    error->all(FLERR,"rc2 keyword missing");
+  if (rs==0.0)
+    error->all(FLERR,"Rs keyword missing");
+  if (rc3==0.0)
+    error->all(FLERR,"Rc3 keyword missing");
+  if (bondL==0.0)
+    error->all(FLERR,"bondL keyword missing");
+  if (isnan(ea))
+    error->all(FLERR,"Ea keyword missing");
+  if (isnan(eb))
+    error->all(FLERR,"Eb keyword missing");
+  if (isnan(ec))
+    error->all(FLERR,"Ec keyword missing");
+  if (isnan(k3))
+    error->all(FLERR,"K3 keyword missing");
+  if (isnan(e2))
+    error->all(FLERR,"E2 keyword missing");
+  if (isnan(k2))
+    error->all(FLERR,"K2 keyword missing");
+
+  //now test that values are within acceptable ranges
+  if (k2 < 0.0 or k3 < 0.0)
+    error->all(FLERR,"exponential decay is negative");
+  if (bondL<0.0)
+    error->all(FLERR,"OH bond length is negative");
+  if (rc2 < 0.0 || rc3 < 0.0 || rs < 0.0)
+    error->all(FLERR,"potential cutoff is negative");
+  if (rs > rc3)
+    error->all(FLERR,"potential switching distance is larger than cutoff");
+  if (rs==rc3)
+    error->warning(FLERR,"potential switching distance is equal to cutoff: this is untested and not conserve energy");
+  if (pairPerAtom<0)
+    error->all(FLERR,"neigh is negative");
+}
diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h
new file mode 100644
index 0000000000..f247b51b7a
--- /dev/null
+++ b/src/USER-MISC/pair_e3b.h
@@ -0,0 +1,74 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(e3b,PairE3B)
+
+#else
+
+#ifndef LMP_PAIR_E3B_H
+#define LMP_PAIR_E3B_H
+
+#include "pair.h"
+#include "compute_pe_e3b.h"
+
+namespace LAMMPS_NS {
+
+class PairE3B : public Pair {
+ public:
+  PairE3B(class LAMMPS *);
+  virtual ~PairE3B();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  virtual void coeff(int, char **);
+  virtual double init_one(int, int);
+  virtual void init_style();
+
+  //allow compute pe/e3b to access etot vector
+  friend void ComputePEE3B::compute_vector();
+
+protected:
+  //potential parameters
+  int typeO;
+  double ea,eb,ec;      //three body energies
+  double k3;            //three body exponential decay (units inverse length)
+  double rs,rc3,rc2;    //rs: switching cutuff, rc3: cutoff for 3-body
+  double e2,k2;         //2-body energy and exp decay
+  double cutmax;   //max cutoff of all interactions
+  double rc2sq,rc3sq,rc3deltaSq;
+  double sc_denom,sc_num;
+
+  //list of indexes of Os and Hs in each pair
+  int pairmax,pairPerAtom;      // size of pair list
+  int **pairO,***pairH;         // pair lists
+  double ***exps,****del3,***fpair3,*sumExp;
+  int maxID;  //size of global sumExp array
+  size_t nbytes;     //size of sumExp array in bytes
+  int natoms;        //to make sure number of atoms is constant
+
+  double etot[4]; //etotA,etotB,etotC,etot2
+
+  virtual void allocate();
+  void allocateE3B();
+  bool allocatedE3B;
+  //for reading settings from pair_style input
+  bool checkKeyword(const char *,const char *,const int, const int);
+  void checkInputs(const double &bondL);
+  void presetParam(const int flag,bool &repeatFlag,double &bondL);
+  tagint find_maxID();
+};
+}
+
+#endif
+#endif

From 0eebb31903bbcafef2d62cf8ad109ec3dacc0dda Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Tue, 16 Apr 2019 11:48:45 -0500
Subject: [PATCH 073/311] update contact info

---
 doc/src/compute_pe_e3b.txt       | 2 +-
 doc/src/pair_e3b.txt             | 2 ++
 src/USER-MISC/README             | 2 ++
 src/USER-MISC/compute_pe_e3b.cpp | 4 ++--
 src/USER-MISC/pair_e3b.cpp       | 4 ++--
 5 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_pe_e3b.txt b/doc/src/compute_pe_e3b.txt
index a47d8beaa9..8fdfd6c1c6 100644
--- a/doc/src/compute_pe_e3b.txt
+++ b/doc/src/compute_pe_e3b.txt
@@ -30,7 +30,7 @@ These per-atom values could be summed for a group of atoms via the "compute redu
 The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms.
 This compute calculates the total e3b contribution to the energy as well as each of the four terms.
 The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2.
-See "pair_style e3b"_pair_e3b.html for more details.
+See "pair_style e3b"_pair_e3b.html for more details, and an example script can be found in the examples/USER/e3b directory.
 
 :line
 
diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt
index 1121cd4034..b9e6ea2ace 100644
--- a/doc/src/pair_e3b.txt
+++ b/doc/src/pair_e3b.txt
@@ -89,6 +89,8 @@ If the neigh setting is too large, the pair style will use more memory than nece
 This pair style makes 4 different contributions to the potential energy from the E2, Ea, Eb, and Ec terms above.
 The value of each of these terms can be computed using "compute pe/e3b"_compute_pe_e3b.html.
 
+See the examples/USER/e3b directory for a complete example script.
+
 :line
 
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 9adc817986..2107242826 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -29,6 +29,7 @@ bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
+compute pe/e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19
 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018
 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
@@ -70,6 +71,7 @@ pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18
 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
+pair_style e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19
 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17
 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
diff --git a/src/USER-MISC/compute_pe_e3b.cpp b/src/USER-MISC/compute_pe_e3b.cpp
index 9301883ac2..d4202a4e8c 100644
--- a/src/USER-MISC/compute_pe_e3b.cpp
+++ b/src/USER-MISC/compute_pe_e3b.cpp
@@ -10,8 +10,8 @@
 
    See the README file in the top-level LAMMPS directory.
 
-Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong
-Also used code from compute_pe.cpp
+   Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong
+   contact: stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 
 #include "compute_pe_e3b.h"
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 84a3400787..948b3c2850 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -9,12 +9,12 @@
    the GNU General Public License.
 
    See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
 
-/* ----------------------------------------------------------------------
    Written by Steven E Strong and Nicholas J Hestand
    Adapted from MANYBODY/pair_sw.cpp and an
    implementation of E3B in GROMACS by Craig Tainter (?)
+
+   contact: stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 
 #include "pair_e3b.h"

From 4c565db9af71d24a277f7122b19f067357f18302 Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Tue, 16 Apr 2019 11:50:33 -0500
Subject: [PATCH 074/311] update contrib authors

---
 src/USER-MISC/compute_pe_e3b.cpp | 4 ++--
 src/USER-MISC/pair_e3b.cpp       | 5 +----
 2 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/src/USER-MISC/compute_pe_e3b.cpp b/src/USER-MISC/compute_pe_e3b.cpp
index d4202a4e8c..c2d63e074e 100644
--- a/src/USER-MISC/compute_pe_e3b.cpp
+++ b/src/USER-MISC/compute_pe_e3b.cpp
@@ -10,8 +10,8 @@
 
    See the README file in the top-level LAMMPS directory.
 
-   Adapted from USER-TALLY/compute_pe_tally.cpp by Steven E Strong
-   contact: stevene.strong at gmail dot com
+   contributing author: Steven E Strong
+   stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 
 #include "compute_pe_e3b.h"
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 948b3c2850..167fe7b59e 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -10,10 +10,7 @@
 
    See the README file in the top-level LAMMPS directory.
 
-   Written by Steven E Strong and Nicholas J Hestand
-   Adapted from MANYBODY/pair_sw.cpp and an
-   implementation of E3B in GROMACS by Craig Tainter (?)
-
+   contributing authors: Steven E Strong and Nicholas J Hestand
    contact: stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 

From 5fb164d5864a0d6edda6c7be79c67796569da631 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Tue, 16 Apr 2019 15:04:16 -0500
Subject: [PATCH 075/311] Get total energy correct

---
 src/USER-MISC/pair_drip.cpp | 2105 +++++++++++++----------------------
 src/USER-MISC/pair_drip.h   |  119 +-
 2 files changed, 840 insertions(+), 1384 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 2323b9d694..dbc6b25fbd 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -42,7 +42,6 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 #define DELTA 4
 #define PGDELTA 1
-#define DIM 3
 #define HALF 0.5
 
 /* ---------------------------------------------------------------------- */
@@ -61,37 +60,20 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
   cutmax = 0.0;
   nmax = 0;
   maxlocal = 0;
-  DRIP_numneigh = NULL;
-  DRIP_firstneigh = NULL;
   ipage = NULL;
   pgsize = oneatom = 0;
 
-  normal = NULL;
-  dnormal = NULL;
-  dnormdri = NULL;
-
-
-
-
   nearest3neigh = NULL;
 
-
-
   // set comm size needed by this Pair
   comm_forward = 39;
-  tap_flag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairDRIP::~PairDRIP()
 {
-  memory->destroy(DRIP_numneigh);
-  memory->sfree(DRIP_firstneigh);
   delete [] ipage;
-  memory->destroy(normal);
-  memory->destroy(dnormal);
-  memory->destroy(dnormdri);
 
   if (allocated) {
     memory->destroy(setflag);
@@ -105,1279 +87,7 @@ PairDRIP::~PairDRIP()
   memory->destroy(elem2param);
   if (allocated) delete [] map;
 
-
   memory->destroy(nearest3neigh);
-
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-void PairDRIP::compute(int eflag, int vflag)
-{
-
-  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
-  tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-
-  int nbi1, nbi2, nbi3;
-  double ni[DIM];
-  double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM];
-  double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM];
-
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-
-
-
-
-  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
-  double rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
-  double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
-  int *DRIP_neighs_i,*DRIP_neighs_j;
-
-
-  double dprodnorm1[3] = {0.0, 0.0, 0.0};
-  double dprodnorm2[3] = {0.0, 0.0, 0.0};
-  double fp1[3] = {0.0, 0.0, 0.0};
-  double fp2[3] = {0.0, 0.0, 0.0};
-  double fprod1[3] = {0.0, 0.0, 0.0};
-  double fprod2[3] = {0.0, 0.0, 0.0};
-  double fk[3] = {0.0, 0.0, 0.0};
-  double fl[3] = {0.0, 0.0, 0.0};
-  double delkj[3] = {0.0, 0.0, 0.0};
-  double delli[3] = {0.0, 0.0, 0.0};
-
-
-
-
-  // find nearest 3 neighbors of each atom
-  nearest3neigh();
-
-  //TODO what does this comm do?
-  // communicate the normal vector and its derivatives
-  comm->forward_comm_pair(this);
-
-  // loop over neighbors of my atoms
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    itag = tag[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = map[type[i]];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-
-    // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
-    calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
-
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = map[type[j]];
-      jtag = tag[j];
-
-//      // two-body interactions from full neighbor list, skip half of them
-//      if (itag > jtag) {
-//        if ((itag+jtag) % 2 == 0) continue;
-//      } else if (itag < jtag) {
-//        if ((itag+jtag) % 2 == 1) continue;
-//      } else {
-//        if (x[j][2] < ztmp) continue;
-//        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-//        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
-//      }
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-      int iparam_ij = elem2param[itype][jtype];
-      Param& p = params[iparam_ij];
-      double rcutsq = p.rcutsq;
-
-
-      // only include the interation between different layers
-      if (rsq>1e-20 && rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) {
-
-        double phi_attr = calc_attractive(vflag, i,j,p, delx, dely, delz, rsq);
-
-        double phi_repul = calc_repulsive(vflag);
-
-
-
-      }
-    }  //loop over jj
-  }  // loop over ii
-
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-double PairDRIP::calc_attractive(int const i, int const j, Param& p,
-    double const rsq, double const * rvec)
-{
-
-  double **f = atom->f;
-
-  double const z0 = p.z0;
-  double const A = p.A;
-  double const cutoff = p.rcut;
-  double const r = sqrt(rsq);
-
-  double roz0_sq = rsq / (z0 * z0);
-  double dtp;
-  double tp = tap(r, cutoff, dtp);
-  double r6 = A / (roz0_sq * roz0_sq * roz0_sq);
-  double dr6 = -6 * r6 / r;
-  double phi = -r6 * tp;
-
-  double fpair = HALF * (r6 * dtp + dr6 * tp);
-  f[i][0] += rvec[0] * fpair / r;
-  f[i][1] += rvec[1] * fpair / r;
-  f[i][2] += rvec[2] * fpair / r;
-  f[j][0] -= rvec[0] * fpair / r;
-  f[j][1] -= rvec[1] * fpair / r;
-  f[j][2] -= rvec[2] * fpair / r;
-
-  return phi;
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
-    double const rsq, double const * rvec,
-    int const nbi1, int const nbi2, int const nbi3, double const * ni,
-    double const * dni_dr[DIM], double const * dni_drnb1[DIM],
-    double const * dni_drnb2[DIM], double const * dni_drnb3[DIM])
-{
-  double **f = atom->f;
-  double r = sqrt(rsq);
-
-  // params
-  double C0 = p.C0;
-  double C2 = p.C2;
-  double C4 = p.C4;
-  double C = p.C;
-  double delta = p.delta;
-  double lambda = p.lambda;
-  double z0 = p.z0;
-  double cutoff = p.rcut;
-
-  // nearest 3 neighbors of atom j
-  int nbj1 = nearest3neigh[j][0];
-  int nbj2 = nearest3neigh[j][1];
-  int nbj3 = nearest3neigh[j][2];
-
-  double[DIM] dgij_dri;
-  double[DIM] dgij_drj;
-  double[DIM] dgij_drk1;
-  double[DIM] dgij_drk2;
-  double[DIM] dgij_drk3;
-  double[DIM] dgij_drl1;
-  double[DIM] dgij_drl2;
-  double[DIM] dgij_drl3;
-  double[DIM] drhosqij_dri;
-  double[DIM] drhosqij_drj;
-  double[DIM] drhosqij_drnb1;
-  double[DIM] drhosqij_drnb2;
-  double[DIM] drhosqij_drnb3;
-
-
-  // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3
-  // neighs of i
-  get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri,
-      drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3);
-
-  // transverse decay function f(rho) and its derivative w.r.t. rhosq
-  double rhosqij;
-  double dtdij;
-  double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij);
-
-  // dihedral angle function and its derivateives
-  double dgij_drhosq;
-  double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj,
-      dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3);
-
-  double V2 = C + tdij + gij;
-
-  // tap part
-  double dtp;
-  double tp = tap(r, cutoff, dtp);
-
-  /* exponential part */
-  double V1 = exp(-lambda * (r - z0));
-  double dV1 = -V1 * lambda;
-
-  double phi = tp * V1 * V2;
-
-  for (int k = 0; k < DIM; k++) {
-
-    // forces due to derivatives of tap and V1
-    double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
-    f[i][k] += tmp;
-    f[j][k] -= tmp;
-
-    // the following incldue the transverse decay part tdij and the dihedral part gij
-    // derivative of V2 contribute to atoms i, j
-    f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
-    f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
-
-    // derivative of V2 contribute to neighs of atom i
-    f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
-    f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
-    f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
-
-    // derivative of V2 contribute to neighs of atom j
-    f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k];
-    f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k];
-    f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k];
-  }
-
-  return phi;
-}
-
-
-
-/* ---------------------------------------------------------------------- */
-
-void PairDRIP::find_nearest_3_neigh()
-{
-
-  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *neighptr;
-
-  double **x = atom->x;
-  int *type = atom->type;
-
-
-  allnum = list->inum + list->gnum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  memory->destroy(nearest3neigh);
-  memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
-
-  // store all DRIP neighs of owned and ghost atoms
-  // scan full neighbor list of I
-
-  ipage->reset();
-
-  for (ii = 0; ii < allnum; ii++) {
-    i = ilist[ii];
-
-    n = 0;
-    neighptr = ipage->vget();
-
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = map[type[i]];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-
-    // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest
-    int nb1 = -1;
-    int nb2 = -1;
-    int nb3 = -1;
-    double nb1_rsq = 1.1e10;
-    double nb2_rsq = 2.0e10;
-    double nb3_rsq = 3.0e10;
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = map[type[j]];
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      int iparam_ij = elem2param[itype][jtype];
-      double rcutsq = params[iparam_ij].rcutsq;
-
-      if (rsq > 1e-20 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
-
-        // find the 3 nearest neigh
-        if (rsq < nb1_rsq) {
-          nb3 = nb2;
-          nb2 = nb1;
-          nb1 = j;
-          nb3_rsq = nb2_rsq;
-          nb2_rsq = nb1_rsq;
-          nb1_rsq = rsq;
-        }
-        else if (rsq < nb2_rsq) {
-          nb3 = nb2;
-          nb2 = j;
-          nb3_rsq = nb2_rsq;
-          nb2_rsq = rsq;
-        }
-        else if (rsq < nb3_rsq) {
-          nb3 = j;
-          nb3_rsq = rsq;
-        }
-
-      }
-    }  // loop over jj
-
-    // store neighbors to be used later to compute normal
-    if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {
-      error->one(FLERR,"No enough neighbors to construct normal.");
-    } else{
-      nearest3neigh[i][0] = nb1;
-      nearest3neigh[i][1] = nb2;
-      nearest3neigh[i][2] = nb3;
-    }
-
-  } // loop over ii
-}
-
-
-/* ---------------------------------------------------------------------- */
-
-void PairDRIP::calc_normal(int const i, double ** const nearest3neigh,
-    int& k1, int& k2, int& k3, double * const normal,
-    double ** const dn_dri, double ** const dn_drk1,
-    double ** const dn_drk2, double ** const dn_drk3)
-{
-
-  k1 = nearest3neigh[i][0];
-  k2 = nearest3neigh[i][1];
-  k3 = nearest3neigh[i][2];
-
-  // normal does not depend on i, setting to zero
-  for (int j = 0; j < DIM; j++) {
-    for (int k = 0; k < DIM; k++) {
-      dn_dri[j][k] = 0.0;
-    }
-  }
-
-  // get normal and derives of normal w.r.t to its 3 nearest neighbors
-  double **x = atom->x;
-  deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3);
-}
-
-
-/* ---------------------------------------------------------------------- */
-void PairDRIP::get_drhosqij(
-    double const* const rij,
-    double const* const ni,
-    VectorOfSizeDIM const* const dni_dri,
-    VectorOfSizeDIM const* const dni_drn1,
-    VectorOfSizeDIM const* const dni_drn2,
-    VectorOfSizeDIM const* const dni_drn3,
-    double* const drhosq_dri,
-    double* const drhosq_drj,
-    double* const drhosq_drn1,
-    double* const drhosq_drn2,
-    double* const drhosq_drn3) const
-{
-  int k;
-  double ni_dot_rij = 0;
-  double dni_dri_dot_rij[DIM];
-  double dni_drn1_dot_rij[DIM];
-  double dni_drn2_dot_rij[DIM];
-  double dni_drn3_dot_rij[DIM];
-
-  ni_dot_rij = dot(ni, rij);
-  mat_dot_vec(dni_dri, rij, dni_dri_dot_rij);
-  mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij);
-  mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij);
-  mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
-
-  for (k = 0; k < DIM; k++) {
-    drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
-    drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
-    drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k];
-    drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k];
-    drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k];
-  }
-}
-
-
-/* ---------------------------------------------------------------------- */
-// Compute the normalized cross product of two vector rkl, rkm, and the
-// derivates w.r.t rk, rl, rm.
-// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose
-// of the actual one.
-
-void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,
-    double* const cross, double ** const dcross_drk,
-    double ** const dcross_drl, double ** const dcross_drm)
-{
-  double x[DIM];
-  double y[DIM];
-  double p[DIM];
-  double q;
-  double q_cubic;
-  double d_invq_d_x0;
-  double d_invq_d_x1;
-  double d_invq_d_x2;
-  double d_invq_d_y0;
-  double d_invq_d_y1;
-  double d_invq_d_y2;
-
-  int i, j;
-
-
-  // get x = rkl and y = rkm
-  for (i = 0; i < DIM; i++) {
-    x[i] = rl[i] - rk[i];
-    y[i] = rm[i] - rk[i];
-  }
-
-  // cross product
-  p[0] = x[1] * y[2] - x[2] * y[1];
-  p[1] = x[2] * y[0] - x[0] * y[2];
-  p[2] = x[0] * y[1] - x[1] * y[0];
-
-  q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]);
-
-  // normalized cross
-  cross[0] = p[0] / q;
-  cross[1] = p[1] / q;
-  cross[2] = p[2] / q;
-
-  // compute derivatives
-  // derivative of inverse q (i.e. 1/q) w.r.t x and y
-  q_cubic = q * q * q;
-  d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic;
-  d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic;
-  d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic;
-  d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic;
-  d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic;
-  d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic;
-
-  // dcross/drl transposed
-  dcross_drl[0][0] = p[0] * d_invq_d_x0;
-  dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0;
-  dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0;
-
-  dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1;
-  dcross_drl[1][1] = p[1] * d_invq_d_x1;
-  dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1;
-
-  dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2;
-  dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2;
-  dcross_drl[2][2] = p[2] * d_invq_d_x2;
-
-  // dcross/drm transposed
-  dcross_drm[0][0] = p[0] * d_invq_d_y0;
-  dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0;
-  dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0;
-
-  dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1;
-  dcross_drm[1][1] = p[1] * d_invq_d_y1;
-  dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1;
-
-  dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2;
-  dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2;
-  dcross_drm[2][2] = p[2] * d_invq_d_y2;
-
-  // dcross/drk transposed
-  for (i = 0; i < DIM; i++) {
-    for (j = 0; j < DIM; j++) {
-      dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]);
-    }
-  }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-
-// derivartive of transverse decay function f(rho) w.r.t rho
-double PairDRIP::td(double C0, double C2, double C4, double delta,
-    double const* const rvec, double r,
-    const double* const n,
-    double& rho_sq, double& dtd) const
-{
-  double n_dot_r = dot(n, rvec);
-
-  rho_sq = r * r - n_dot_r * n_dot_r;
-
-  if (rho_sq < 0) {   // in case n is [0, 0, 1] and rho_sq is negative due to numerical error
-    rho_sq = 0;
-  }
-
-  double del_sq = delta * delta;
-  double rod_sq = rho_sq / del_sq;
-  double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4));
-  dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq;
-
-  return td;
-}
-
-
-/* ---------------------------------------------------------------------- */
-// derivartive of dihedral angle func gij w.r.t rho, and atom positions
-double PairDRIP::dihedral(
-    const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
-    double* const d_dri, double* const d_drj,
-    double* const d_drk1, double* const d_drk2, double* const d_drk3,
-    double* const d_drl1, double* const d_drl2, double* const d_drl3)
-{
-  // get parameter
-  double B = p.B;
-  double eta = p.eta;
-  double cut_rhosq = p.rhocutsq;
-
-  // local vars
-  double cos_kl[3][3];          // cos_omega_k1ijl1, cos_omega_k1ijl2 ...
-  double d_dcos_kl[3][3];       // deriv of dihedral w.r.t to cos_omega_kijl
-  double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means
-                                // dcos_omega_k1ijl2 / drk
-
-
-  // if larger than cutoff of rho, return 0
-  if (rhosq >= cut_rhosq) {
-    d_drhosq = 0;
-    for (int dim = 0; dim < DIM; dim++) {
-      d_dri[dim] = 0;
-      d_drj[dim] = 0;
-      d_drk1[dim] = 0;
-      d_drk2[dim] = 0;
-      d_drk3[dim] = 0;
-      d_drl1[dim] = 0;
-      d_drl2[dim] = 0;
-      d_drl3[dim] = 0;
-    }
-    double dihe = 0.0;
-    return dihe;
-  }
-  // 3 neighs of atoms i and j
-  int k[3];
-  int l[3];
-  for (int m = 0; m < 3; m++) {
-    k[m] = nearest3neigh[i][m];
-    l[m] = nearest3neigh[j][m];
-  }
-
-  // cos_omega_kijl and the derivatives w.r.t coordinates
-  for (int m = 0; m < 3; m++) {
-    for (int n = 0; n < 3; n++) {
-      cos_kl[m][n] = deriv_cos_omega(
-          coordinates[k[m]], coordinates[i], coordinates[j], coordinates[l[n]],
-          dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
-    }
-  }
-
-  double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]);
-  double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]);
-  double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]);
-  double D2 = epart1 + epart2 + epart3;
-
-  // cutoff function
-  double d_drhosq_tap;
-  double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap);
-
-  // dihedral energy
-  double dihe = D0 * D2;
-
-  // deriv of dihedral w.r.t rhosq
-  d_drhosq = B * d_drhosq_tap * D2;
-
-  // deriv of dihedral w.r.t cos_omega_kijl
-  d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2];
-  d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2];
-  d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1];
-  d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2];
-  d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2];
-  d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1];
-  d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2];
-  d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2];
-  d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1];
-
-  // initialization to be zero and later add values
-  for (int dim = 0; dim < DIM; dim++) {
-    d_drk1[dim] = 0.;
-    d_drk2[dim] = 0.;
-    d_drk3[dim] = 0.;
-    d_dri[dim] = 0.;
-    d_drj[dim] = 0.;
-    d_drl1[dim] = 0.;
-    d_drl2[dim] = 0.;
-    d_drl3[dim] = 0.;
-  }
-
-  for (int m = 0; m < 3; m++) {
-    for (int dim = 0; dim < 3; dim++) {
-      d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim];
-      d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim];
-      d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim];
-      d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim];
-      d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim];
-      d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim];
-    }
-    for (int n = 0; n < 3; n++) {
-      for (int dim = 0; dim < 3; dim++) {
-        d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim];
-        d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim];
-      }
-    }
-  }
-
-  return dihe;
-}
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-/* ---------------------------------------------------------------------- */
-
-void PairDRIP::compute(int eflag, int vflag)
-{
-  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
-  tagint itag,jtag;
-  double prodnorm1,prodnorm2,fkcx,fkcy,fkcz;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2;
-  double rsq,r,rhosq1,rhosq2,exp0,exp1,exp2,r2inv,r6inv,r8inv,Tap,dTap,Vkc;
-  double frho1,frho2,sumC1,sumC2,sumC11,sumC22,sumCff,fsum,rdsq1,rdsq2;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *DRIP_neighs_i,*DRIP_neighs_j;
-
-  evdwl = 0.0;
-  ev_init(eflag,vflag);
-
-  double **x = atom->x;
-  double **f = atom->f;
-  int *type = atom->type;
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
-  int newton_pair = force->newton_pair;
-  double dprodnorm1[3] = {0.0, 0.0, 0.0};
-  double dprodnorm2[3] = {0.0, 0.0, 0.0};
-  double fp1[3] = {0.0, 0.0, 0.0};
-  double fp2[3] = {0.0, 0.0, 0.0};
-  double fprod1[3] = {0.0, 0.0, 0.0};
-  double fprod2[3] = {0.0, 0.0, 0.0};
-  double fk[3] = {0.0, 0.0, 0.0};
-  double fl[3] = {0.0, 0.0, 0.0};
-  double delkj[3] = {0.0, 0.0, 0.0};
-  double delli[3] = {0.0, 0.0, 0.0};
-
-  inum = list->inum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-  // Build full neighbor list
-  DRIP_neigh();
-  // Calculate the normals
-  calc_normal();
-
-  // communicate the normal vector and its derivatives
-  comm->forward_comm_pair(this);
-
-  // loop over neighbors of my atoms
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    itag = tag[i];
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = type[i];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = type[j];
-      jtag = tag[j];
-
-      // two-body interactions from full neighbor list, skip half of them
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j][2] < ztmp) continue;
-        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
-      }
-
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-      // only include the interation between different layers
-      if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) {
-
-        int iparam_ij = elem2param[map[itype]][map[jtype]];
-        Param& p = params[iparam_ij];
-
-        r = sqrt(rsq);
-        r2inv = 1.0/rsq;
-        r6inv = r2inv*r2inv*r2inv;
-        r8inv = r2inv*r6inv;
-	// turn on/off taper function
-	if (tap_flag) {
-	  Tap = calc_Tap(r,sqrt(cutsq[itype][jtype]));
-	  dTap = calc_dTap(r,sqrt(cutsq[itype][jtype]));
-	} else {Tap = 1.0; dTap = 0.0;}
-
-        // Calculate the transverse distance
-        // note that rho_ij does not equal to rho_ji except when normals are all along z
-        prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz;
-        prodnorm2 = normal[j][0]*delx + normal[j][1]*dely + normal[j][2]*delz;
-        rhosq1 = rsq - prodnorm1*prodnorm1;  // rho_ij
-        rhosq2 = rsq - prodnorm2*prodnorm2;  // rho_ji
-        rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2
-        rdsq2 = rhosq2*p.delta2inv; // (rho_ji/delta)^2
-
-        // store exponents
-        exp0 = exp(-p.lambda*(r-p.z0));
-        exp1 = exp(-rdsq1);
-        exp2 = exp(-rdsq2);
-
-        sumC1 = p.C0 + p.C2*rdsq1 + p.C4*rdsq1*rdsq1;
-        sumC2 = p.C0 + p.C2*rdsq2 + p.C4*rdsq2*rdsq2;
-        sumC11 = (p.C2 + 2.0*p.C4*rdsq1)*p.delta2inv;
-        sumC22 = (p.C2 + 2.0*p.C4*rdsq2)*p.delta2inv;
-        frho1 = exp1*sumC1;
-        frho2 = exp2*sumC2;
-        sumCff = p.C + frho1 + frho2;
-	Vkc = -p.A*p.z06*r6inv + exp0*sumCff;
-
-        // derivatives
-        fpair = -6.0*p.A*p.z06*r8inv + p.lambda*exp0/r*sumCff;
-        fpair1 = 2.0*exp0*exp1*(p.delta2inv*sumC1 - sumC11);
-        fpair2 = 2.0*exp0*exp2*(p.delta2inv*sumC2 - sumC22);
-        fsum = fpair + fpair1 + fpair2;
-        // derivatives of the product of rij and ni, the result is a vector
-        dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz;
-        dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz;
-        dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz;
-        // derivatives of the product of rji and nj, the result is a vector
-        dprodnorm2[0] = dnormdri[0][0][j]*delx + dnormdri[1][0][j]*dely + dnormdri[2][0][j]*delz;
-        dprodnorm2[1] = dnormdri[0][1][j]*delx + dnormdri[1][1][j]*dely + dnormdri[2][1][j]*delz;
-        dprodnorm2[2] = dnormdri[0][2][j]*delx + dnormdri[1][2][j]*dely + dnormdri[2][2][j]*delz;
-        fp1[0] = prodnorm1*normal[i][0]*fpair1;
-        fp1[1] = prodnorm1*normal[i][1]*fpair1;
-        fp1[2] = prodnorm1*normal[i][2]*fpair1;
-        fp2[0] = prodnorm2*normal[j][0]*fpair2;
-        fp2[1] = prodnorm2*normal[j][1]*fpair2;
-        fp2[2] = prodnorm2*normal[j][2]*fpair2;
-        fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1;
-        fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1;
-        fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1;
-        fprod2[0] = prodnorm2*dprodnorm2[0]*fpair2;
-        fprod2[1] = prodnorm2*dprodnorm2[1]*fpair2;
-        fprod2[2] = prodnorm2*dprodnorm2[2]*fpair2;
-        fkcx = (delx*fsum - fp1[0] - fp2[0])*Tap - Vkc*dTap*delx/r;
-        fkcy = (dely*fsum - fp1[1] - fp2[1])*Tap - Vkc*dTap*dely/r;
-        fkcz = (delz*fsum - fp1[2] - fp2[2])*Tap - Vkc*dTap*delz/r;
-
-        f[i][0] += fkcx - fprod1[0]*Tap;
-        f[i][1] += fkcy - fprod1[1]*Tap;
-        f[i][2] += fkcz - fprod1[2]*Tap;
-        f[j][0] -= fkcx + fprod2[0]*Tap;
-        f[j][1] -= fkcy + fprod2[1]*Tap;
-        f[j][2] -= fkcz + fprod2[2]*Tap;
-
-	// calculate the forces acted on the neighbors of atom i from atom j
-	DRIP_neighs_i = DRIP_firstneigh[i];
-  	for (kk = 0; kk < DRIP_numneigh[i]; kk++) {
-	  k = DRIP_neighs_i[kk];
-          if (k == i) continue;
-          // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
-          dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz;
-          dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz;
-          dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz;
-          fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap;
-          fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap;
-          fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap;
-          f[k][0] += fk[0];
-          f[k][1] += fk[1];
-          f[k][2] += fk[2];
-          delkj[0] = x[k][0] - x[j][0];
-          delkj[1] = x[k][1] - x[j][1];
-          delkj[2] = x[k][2] - x[j][2];
-          if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delkj[0],delkj[1],delkj[2]);
-	}
-
-	// calculate the forces acted on the neighbors of atom j from atom i
-	DRIP_neighs_j = DRIP_firstneigh[j];
-  	for (ll = 0; ll < DRIP_numneigh[j]; ll++) {
-	  l = DRIP_neighs_j[ll];
-          if (l == j) continue;
-          // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
-          dprodnorm2[0] = dnormal[0][0][ll][j]*delx + dnormal[1][0][ll][j]*dely + dnormal[2][0][ll][j]*delz;
-          dprodnorm2[1] = dnormal[0][1][ll][j]*delx + dnormal[1][1][ll][j]*dely + dnormal[2][1][ll][j]*delz;
-          dprodnorm2[2] = dnormal[0][2][ll][j]*delx + dnormal[1][2][ll][j]*dely + dnormal[2][2][ll][j]*delz;
-          fl[0] = (-prodnorm2*dprodnorm2[0]*fpair2)*Tap;
-          fl[1] = (-prodnorm2*dprodnorm2[1]*fpair2)*Tap;
-          fl[2] = (-prodnorm2*dprodnorm2[2]*fpair2)*Tap;
-          f[l][0] += fl[0];
-          f[l][1] += fl[1];
-          f[l][2] += fl[2];
-          delli[0] = x[l][0] - x[i][0];
-          delli[1] = x[l][1] - x[i][1];
-          delli[2] = x[l][2] - x[i][2];
-          if (evflag) ev_tally_xyz(l,i,nlocal,newton_pair,0.0,0.0,fl[0],fl[1],fl[2],delli[0],delli[1],delli[2]);
-	}
-
-        if (eflag) {
-          if (tap_flag) evdwl = Tap*Vkc;
-          else  evdwl = Vkc;
-        }
-
-        if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,fkcx,fkcy,fkcz,delx,dely,delz);
-      }
-    }
-  }
-  if (vflag_fdotr) virial_fdotr_compute();
-}
-
-/* ----------------------------------------------------------------------
-   Calculate the normals for each atom
-------------------------------------------------------------------------- */
-void PairDRIP::calc_normal()
-{
-  int i,j,ii,jj,inum,jnum;
-  int cont,id,ip,m;
-  double nn,xtp,ytp,ztp,delx,dely,delz,nn2;
-  int *ilist,*jlist;
-  double pv12[3],pv31[3],pv23[3],n1[3],dni[3],dnn[3][3],vet[3][3],dpvdri[3][3];
-  double dn1[3][3][3],dpv12[3][3][3],dpv23[3][3][3],dpv31[3][3][3];
-
-  double **x = atom->x;
-
-  // grow normal array if necessary
-
-  if (atom->nmax > nmax) {
-    memory->destroy(normal);
-    memory->destroy(dnormal);
-    memory->destroy(dnormdri);
-    nmax = atom->nmax;
-    memory->create(normal,nmax,3,"DRIP:normal");
-    memory->create(dnormdri,3,3,nmax,"DRIP:dnormdri");
-    memory->create(dnormal,3,3,3,nmax,"DRIP:dnormal");
-  }
-
-  inum = list->inum;
-  ilist = list->ilist;
-  //Calculate normals
-  for (ii = 0; ii < inum; ii++) {
-    i = ilist[ii];
-    xtp = x[i][0];
-    ytp = x[i][1];
-    ztp = x[i][2];
-
-    //   Initialize the arrays
-    for (id = 0; id < 3; id++){
-      pv12[id] = 0.0;
-      pv31[id] = 0.0;
-      pv23[id] = 0.0;
-      n1[id] = 0.0;
-      dni[id] = 0.0;
-      normal[i][id] = 0.0;
-      for (ip = 0; ip < 3; ip++){
-        vet[ip][id] = 0.0;
-        dnn[ip][id] = 0.0;
-        dpvdri[ip][id] = 0.0;
-        dnormdri[ip][id][i] = 0.0;
-        for (m = 0; m < 3; m++){
-          dpv12[ip][id][m] = 0.0;
-          dpv31[ip][id][m] = 0.0;
-          dpv23[ip][id][m] = 0.0;
-          dn1[ip][id][m] = 0.0;
-          dnormal[ip][id][m][i] = 0.0;
-        }
-      }
-    }
-
-    cont = 0;
-    jlist = DRIP_firstneigh[i];
-    jnum = DRIP_numneigh[i];
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-
-      delx = x[j][0] - xtp;
-      dely = x[j][1] - ytp;
-      delz = x[j][2] - ztp;
-      vet[cont][0] = delx;
-      vet[cont][1] = dely;
-      vet[cont][2] = delz;
-      cont++;
-    }
-
-    if (cont <= 1) {
-      normal[i][0] = 0.0;
-      normal[i][1] = 0.0;
-      normal[i][2] = 1.0;
-      // derivatives of normal vector is zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-          for (m = 0; m < 3; m++){
-            dnormal[id][ip][m][i] = 0.0;
-          }
-        }
-      }
-    }
-    else if (cont == 2) {
-      // for the atoms at the edge who has only two neighbor atoms
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      dpvdri[0][0] = 0.0;
-      dpvdri[0][1] = vet[0][2]-vet[1][2];
-      dpvdri[0][2] = vet[1][1]-vet[0][1];
-      dpvdri[1][0] = vet[1][2]-vet[0][2];
-      dpvdri[1][1] = 0.0;
-      dpvdri[1][2] = vet[0][0]-vet[1][0];
-      dpvdri[2][0] = vet[0][1]-vet[1][1];
-      dpvdri[2][1] = vet[1][0]-vet[0][0];
-      dpvdri[2][2] = 0.0;
-
-      // derivatives respect to the first neighbor, atom k
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      n1[0] = pv12[0];
-      n1[1] = pv12[1];
-      n1[2] = pv12[2];
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-      // derivatives of nn, dnn:3x1 vector
-      dni[0] = (n1[0]*dpvdri[0][0] + n1[1]*dpvdri[1][0] + n1[2]*dpvdri[2][0])/nn;
-      dni[1] = (n1[0]*dpvdri[0][1] + n1[1]*dpvdri[1][1] + n1[2]*dpvdri[2][1])/nn;
-      dni[2] = (n1[0]*dpvdri[0][2] + n1[1]*dpvdri[1][2] + n1[2]*dpvdri[2][2])/nn;
-      // derivatives of unit vector ni respect to ri, the result is 3x3 matrix
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = dpvdri[id][ip]/nn - n1[id]*dni[ip]/nn2;
-        }
-      }
-
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = dpv12[id][ip][m];
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-
-    else if(cont == 3) {
-      // for the atoms at the edge who has only two neighbor atoms
-      pv12[0] = vet[0][1]*vet[1][2] - vet[1][1]*vet[0][2];
-      pv12[1] = vet[0][2]*vet[1][0] - vet[1][2]*vet[0][0];
-      pv12[2] = vet[0][0]*vet[1][1] - vet[1][0]*vet[0][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv12[0][0][0] =  0.0;
-      dpv12[0][1][0] =  vet[1][2];
-      dpv12[0][2][0] = -vet[1][1];
-      dpv12[1][0][0] = -vet[1][2];
-      dpv12[1][1][0] =  0.0;
-      dpv12[1][2][0] =  vet[1][0];
-      dpv12[2][0][0] =  vet[1][1];
-      dpv12[2][1][0] = -vet[1][0];
-      dpv12[2][2][0] =  0.0;
-      // derivatives respect to the second neighbor, atom l
-      dpv12[0][0][1] =  0.0;
-      dpv12[0][1][1] = -vet[0][2];
-      dpv12[0][2][1] =  vet[0][1];
-      dpv12[1][0][1] =  vet[0][2];
-      dpv12[1][1][1] =  0.0;
-      dpv12[1][2][1] = -vet[0][0];
-      dpv12[2][0][1] = -vet[0][1];
-      dpv12[2][1][1] =  vet[0][0];
-      dpv12[2][2][1] =  0.0;
-
-      // derivatives respect to the third neighbor, atom n
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv12[id][ip][2] = 0.0;
-        }
-      }
-
-      pv31[0] = vet[2][1]*vet[0][2] - vet[0][1]*vet[2][2];
-      pv31[1] = vet[2][2]*vet[0][0] - vet[0][2]*vet[2][0];
-      pv31[2] = vet[2][0]*vet[0][1] - vet[0][0]*vet[2][1];
-      // derivatives respect to the first neighbor, atom k
-      dpv31[0][0][0] =  0.0;
-      dpv31[0][1][0] = -vet[2][2];
-      dpv31[0][2][0] =  vet[2][1];
-      dpv31[1][0][0] =  vet[2][2];
-      dpv31[1][1][0] =  0.0;
-      dpv31[1][2][0] = -vet[2][0];
-      dpv31[2][0][0] = -vet[2][1];
-      dpv31[2][1][0] =  vet[2][0];
-      dpv31[2][2][0] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv31[0][0][2] =  0.0;
-      dpv31[0][1][2] =  vet[0][2];
-      dpv31[0][2][2] = -vet[0][1];
-      // derivatives of pv13[1] to rn
-      dpv31[1][0][2] = -vet[0][2];
-      dpv31[1][1][2] =  0.0;
-      dpv31[1][2][2] =  vet[0][0];
-      // derivatives of pv13[2] to rn
-      dpv31[2][0][2] =  vet[0][1];
-      dpv31[2][1][2] = -vet[0][0];
-      dpv31[2][2][2] =  0.0;
-
-      // derivatives respect to the second neighbor, atom l
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv31[id][ip][1] = 0.0;
-        }
-      }
-
-      pv23[0] = vet[1][1]*vet[2][2] - vet[2][1]*vet[1][2];
-      pv23[1] = vet[1][2]*vet[2][0] - vet[2][2]*vet[1][0];
-      pv23[2] = vet[1][0]*vet[2][1] - vet[2][0]*vet[1][1];
-      // derivatives respect to the second neighbor, atom k
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dpv23[id][ip][0] = 0.0;
-        }
-      }
-      // derivatives respect to the second neighbor, atom l
-      dpv23[0][0][1] =  0.0;
-      dpv23[0][1][1] =  vet[2][2];
-      dpv23[0][2][1] = -vet[2][1];
-      dpv23[1][0][1] = -vet[2][2];
-      dpv23[1][1][1] =  0.0;
-      dpv23[1][2][1] =  vet[2][0];
-      dpv23[2][0][1] =  vet[2][1];
-      dpv23[2][1][1] = -vet[2][0];
-      dpv23[2][2][1] =  0.0;
-      // derivatives respect to the third neighbor, atom n
-      dpv23[0][0][2] =  0.0;
-      dpv23[0][1][2] = -vet[1][2];
-      dpv23[0][2][2] =  vet[1][1];
-      dpv23[1][0][2] =  vet[1][2];
-      dpv23[1][1][2] =  0.0;
-      dpv23[1][2][2] = -vet[1][0];
-      dpv23[2][0][2] = -vet[1][1];
-      dpv23[2][1][2] =  vet[1][0];
-      dpv23[2][2][2] =  0.0;
-
-//############################################################################################
-      // average the normal vectors by using the 3 neighboring planes
-      n1[0] = (pv12[0] + pv31[0] + pv23[0])/cont;
-      n1[1] = (pv12[1] + pv31[1] + pv23[1])/cont;
-      n1[2] = (pv12[2] + pv31[2] + pv23[2])/cont;
-      // the magnitude of the normal vector
-      nn2 = n1[0]*n1[0] + n1[1]*n1[1] + n1[2]*n1[2];
-      nn = sqrt(nn2);
-      if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero");
-      // the unit normal vector
-      normal[i][0] = n1[0]/nn;
-      normal[i][1] = n1[1]/nn;
-      normal[i][2] = n1[2]/nn;
-
-      // for the central atoms, dnormdri is always zero
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          dnormdri[id][ip][i] = 0.0;
-        }
-      } // end of derivatives of normals respect to atom i
-
-      // derivatives of non-normalized normal vector, dn1:3x3x3 array
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-          for (m = 0; m < 3; m++){
-            dn1[id][ip][m] = (dpv12[id][ip][m] + dpv23[id][ip][m] + dpv31[id][ip][m])/cont;
-          }
-        }
-      }
-      // derivatives of nn, dnn:3x3 vector
-      // dnn[id][m]: the derivative of nn respect to r[id][m], id,m=0,1,2
-      // r[id][m]: the id's component of atom m
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          dnn[id][m] = (n1[0]*dn1[0][id][m] + n1[1]*dn1[1][id][m] + n1[2]*dn1[2][id][m])/nn;
-        }
-      }
-      // dnormal[id][ip][m][i]: the derivative of normal[id] respect to r[ip][m], id,ip=0,1,2
-      // for atom m, which is a neighbor atom of atom i, m=0,jnum-1
-      for (m = 0; m < 3; m++){
-        for (id = 0; id < 3; id++){
-          for (ip = 0; ip < 3; ip++){
-            dnormal[id][ip][m][i] = dn1[id][ip][m]/nn - n1[id]*dnn[ip][m]/nn2;
-          }
-        }
-      }
-    }
-    else {
-      error->one(FLERR,"There are too many neighbors for calculating normals");
-    }
-  }
-
-}
-
-
-/* ----------------------------------------------------------------------
- create neighbor list from main neighbor list for calculating the normals
-------------------------------------------------------------------------- */
-
-void PairDRIP::DRIP_neigh()
-{
-  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
-  int *neighptr;
-
-  double **x = atom->x;
-  int *type = atom->type;
-
-  if (atom->nmax > maxlocal) {
-    maxlocal = atom->nmax;
-    memory->destroy(DRIP_numneigh);
-    memory->sfree(DRIP_firstneigh);
-    memory->create(DRIP_numneigh,maxlocal,"DRIP:numneigh");
-    DRIP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
-                                             "DRIP:firstneigh");
-  }
-
-  allnum = list->inum + list->gnum;
-  ilist = list->ilist;
-  numneigh = list->numneigh;
-  firstneigh = list->firstneigh;
-
-  // store all DRIP neighs of owned and ghost atoms
-  // scan full neighbor list of I
-
-  ipage->reset();
-
-  for (ii = 0; ii < allnum; ii++) {
-    i = ilist[ii];
-
-    n = 0;
-    neighptr = ipage->vget();
-
-    xtmp = x[i][0];
-    ytmp = x[i][1];
-    ztmp = x[i][2];
-    itype = map[type[i]];
-    jlist = firstneigh[i];
-    jnum = numneigh[i];
-
-    for (jj = 0; jj < jnum; jj++) {
-      j = jlist[jj];
-      j &= NEIGHMASK;
-      jtype = map[type[j]];
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
-      rsq = delx*delx + dely*dely + delz*delz;
-
-
-      int iparam_ij = elem2param[itype][jtype];
-      double rcutsq = params[iparam_ij].rcutsq;
-
-      if (rsq != 0 && rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
-        neighptr[n++] = j;
-      }
-    }
-
-    DRIP_firstneigh[i] = neighptr;
-    DRIP_numneigh[i] = n;
-    if (n > 3) error->one(FLERR,"There are too many neighbors for some atoms, please check your configuration");
-    ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -1669,28 +379,29 @@ int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
   int i,j,m,l,ip,id;
 
   m = 0;
-  for (i = 0; i < n; i++) {
-    j = list[i];
-    buf[m++] = normal[j][0];
-    buf[m++] = normal[j][1];
-    buf[m++] = normal[j][2];
-    buf[m++] = dnormdri[0][0][j];
-    buf[m++] = dnormdri[0][1][j];
-    buf[m++] = dnormdri[0][2][j];
-    buf[m++] = dnormdri[1][0][j];
-    buf[m++] = dnormdri[1][1][j];
-    buf[m++] = dnormdri[1][2][j];
-    buf[m++] = dnormdri[2][0][j];
-    buf[m++] = dnormdri[2][1][j];
-    buf[m++] = dnormdri[2][2][j];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-	  buf[m++] = dnormal[id][ip][l][j];
-        }
-      }
-    }
-  }
+//  for (i = 0; i < n; i++) {
+//    j = list[i];
+//    buf[m++] = normal[j][0];
+//    buf[m++] = normal[j][1];
+//    buf[m++] = normal[j][2];
+//    buf[m++] = dnormdri[0][0][j];
+//    buf[m++] = dnormdri[0][1][j];
+//    buf[m++] = dnormdri[0][2][j];
+//    buf[m++] = dnormdri[1][0][j];
+//    buf[m++] = dnormdri[1][1][j];
+//    buf[m++] = dnormdri[1][2][j];
+//    buf[m++] = dnormdri[2][0][j];
+//    buf[m++] = dnormdri[2][1][j];
+//    buf[m++] = dnormdri[2][2][j];
+//    for (l = 0; l < 3; l++){
+//      for (id = 0; id < 3; id++){
+//        for (ip = 0; ip < 3; ip++){
+//	  buf[m++] = dnormal[id][ip][l][j];
+//        }
+//      }
+//    }
+//  }
+
   return m;
 }
 
@@ -1700,29 +411,759 @@ void PairDRIP::unpack_forward_comm(int n, int first, double *buf)
 {
   int i,m,last,l,ip,id;
 
-  m = 0;
-  last = first + n;
-  for (i = first; i < last; i++) {
-    normal[i][0] = buf[m++];
-    normal[i][1] = buf[m++];
-    normal[i][2] = buf[m++];
-    dnormdri[0][0][i] = buf[m++];
-    dnormdri[0][1][i] = buf[m++];
-    dnormdri[0][2][i] = buf[m++];
-    dnormdri[1][0][i] = buf[m++];
-    dnormdri[1][1][i] = buf[m++];
-    dnormdri[1][2][i] = buf[m++];
-    dnormdri[2][0][i] = buf[m++];
-    dnormdri[2][1][i] = buf[m++];
-    dnormdri[2][2][i] = buf[m++];
-    for (l = 0; l < 3; l++){
-      for (id = 0; id < 3; id++){
-        for (ip = 0; ip < 3; ip++){
-	  dnormal[id][ip][l][i] = buf[m++];
-        }
+//  m = 0;
+//  last = first + n;
+//  for (i = first; i < last; i++) {
+//    normal[i][0] = buf[m++];
+//    normal[i][1] = buf[m++];
+//    normal[i][2] = buf[m++];
+//    dnormdri[0][0][i] = buf[m++];
+//    dnormdri[0][1][i] = buf[m++];
+//    dnormdri[0][2][i] = buf[m++];
+//    dnormdri[1][0][i] = buf[m++];
+//    dnormdri[1][1][i] = buf[m++];
+//    dnormdri[1][2][i] = buf[m++];
+//    dnormdri[2][0][i] = buf[m++];
+//    dnormdri[2][1][i] = buf[m++];
+//    dnormdri[2][2][i] = buf[m++];
+//    for (l = 0; l < 3; l++){
+//      for (id = 0; id < 3; id++){
+//        for (ip = 0; ip < 3; ip++){
+//	  dnormal[id][ip][l][i] = buf[m++];
+//        }
+//      }
+//    }
+//  }
+//
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::compute(int eflag, int vflag)
+{
+
+  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
+  tagint itag,jtag;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  int nbi1, nbi2, nbi3;
+  double ni[DIM];
+  double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM];
+  double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM];
+
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+
+  // find nearest 3 neighbors of each atom
+  find_nearest3neigh();
+
+  //TODO what does this comm do?
+  // communicate the normal vector and its derivatives
+  comm->forward_comm_pair(this);
+
+  // loop over neighbors of my atoms
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itag = tag[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+
+    // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
+    calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
+
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      jtag = tag[j];
+
+//      // two-body interactions from full neighbor list, skip half of them
+//      if (itag > jtag) {
+//        if ((itag+jtag) % 2 == 0) continue;
+//      } else if (itag < jtag) {
+//        if ((itag+jtag) % 2 == 1) continue;
+//      } else {
+//        if (x[j][2] < ztmp) continue;
+//        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+//        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+//      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      int iparam_ij = elem2param[itype][jtype];
+      Param& p = params[iparam_ij];
+      double rcutsq = p.rcutsq;
+
+
+      // only include the interation between different layers
+      if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) {
+
+        double rvec[DIM] = {delx, dely, delz};
+        double phi_attr = calc_attractive(i,j,p, rsq, rvec);
+        double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2,
+            nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3);
+
+
+        if (eflag) evdwl = HALF * (phi_repul + phi_attr);
+
+        //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz);
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0);
+
+
+
+
       }
+    }  //loop over jj
+  }  // loop over ii
+
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+double PairDRIP::calc_attractive(int const i, int const j, Param& p,
+    double const rsq, double const * rvec)
+{
+
+  double **f = atom->f;
+
+  double const z0 = p.z0;
+  double const A = p.A;
+  double const cutoff = p.rcut;
+  double const r = sqrt(rsq);
+
+  double roz0_sq = rsq / (z0 * z0);
+  double dtp;
+  double tp = tap(r, cutoff, dtp);
+  double r6 = A / (roz0_sq * roz0_sq * roz0_sq);
+  double dr6 = -6 * r6 / r;
+  double phi = -r6 * tp;
+
+  double fpair = HALF * (r6 * dtp + dr6 * tp);
+  f[i][0] += rvec[0] * fpair / r;
+  f[i][1] += rvec[1] * fpair / r;
+  f[i][2] += rvec[2] * fpair / r;
+  f[j][0] -= rvec[0] * fpair / r;
+  f[j][1] -= rvec[1] * fpair / r;
+  f[j][2] -= rvec[2] * fpair / r;
+
+  return phi;
+}
+
+
+/* ---------------------------------------------------------------------- */
+double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
+    Param& p, double const rsq, double const * rvec,
+    int const nbi1, int const nbi2, int const nbi3, double const * ni,
+    V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
+    V3 const * dni_drnb3)
+{
+  double **f = atom->f;
+  double r = sqrt(rsq);
+
+  // params
+  double C0 = p.C0;
+  double C2 = p.C2;
+  double C4 = p.C4;
+  double C = p.C;
+  double delta = p.delta;
+  double lambda = p.lambda;
+  double z0 = p.z0;
+  double cutoff = p.rcut;
+
+  // nearest 3 neighbors of atom j
+  int nbj1 = nearest3neigh[j][0];
+  int nbj2 = nearest3neigh[j][1];
+  int nbj3 = nearest3neigh[j][2];
+
+  V3 dgij_dri;
+  V3 dgij_drj;
+  V3 dgij_drk1;
+  V3 dgij_drk2;
+  V3 dgij_drk3;
+  V3 dgij_drl1;
+  V3 dgij_drl2;
+  V3 dgij_drl3;
+
+  V3 drhosqij_dri;
+  V3 drhosqij_drj;
+  V3 drhosqij_drnb1;
+  V3 drhosqij_drnb2;
+  V3 drhosqij_drnb3;
+
+
+  // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3
+  // neighs of i
+  get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri,
+      drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3);
+
+  // transverse decay function f(rho) and its derivative w.r.t. rhosq
+  double rhosqij;
+  double dtdij;
+  double tdij = td(C0, C2, C4, delta, rvec, r, ni, rhosqij, dtdij);
+
+  // dihedral angle function and its derivateives
+  double dgij_drhosq;
+  double gij = dihedral(i, j, p, rhosqij, dgij_drhosq, dgij_dri, dgij_drj,
+      dgij_drk1, dgij_drk2, dgij_drk3, dgij_drl1, dgij_drl2, dgij_drl3);
+
+  double V2 = C + tdij + gij;
+
+  // tap part
+  double dtp;
+  double tp = tap(r, cutoff, dtp);
+
+  /* exponential part */
+  double V1 = exp(-lambda * (r - z0));
+  double dV1 = -V1 * lambda;
+
+  double phi = tp * V1 * V2;
+
+  for (int k = 0; k < DIM; k++) {
+
+    // forces due to derivatives of tap and V1
+    double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
+    f[i][k] += tmp;
+    f[j][k] -= tmp;
+
+    // the following incldue the transverse decay part tdij and the dihedral part gij
+    // derivative of V2 contribute to atoms i, j
+    f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
+    f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
+
+    // derivative of V2 contribute to neighs of atom i
+    f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
+    f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
+    f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+
+    // derivative of V2 contribute to neighs of atom j
+    f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k];
+    f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k];
+    f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k];
+  }
+
+  return phi;
+}
+
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::find_nearest3neigh()
+{
+
+  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+
+  allnum = list->inum + list->gnum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  memory->destroy(nearest3neigh);
+  memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
+
+  // store all DRIP neighs of owned and ghost atoms
+  // scan full neighbor list of I
+
+  ipage->reset();
+
+  for (ii = 0; ii < allnum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = map[type[i]];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+
+    // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest
+    int nb1 = -1;
+    int nb2 = -1;
+    int nb3 = -1;
+    double nb1_rsq = 1.1e10;
+    double nb2_rsq = 2.0e10;
+    double nb3_rsq = 3.0e10;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+      jtype = map[type[j]];
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      int iparam_ij = elem2param[itype][jtype];
+      double rcutsq = params[iparam_ij].rcutsq;
+
+      if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
+
+        // find the 3 nearest neigh
+        if (rsq < nb1_rsq) {
+          nb3 = nb2;
+          nb2 = nb1;
+          nb1 = j;
+          nb3_rsq = nb2_rsq;
+          nb2_rsq = nb1_rsq;
+          nb1_rsq = rsq;
+        }
+        else if (rsq < nb2_rsq) {
+          nb3 = nb2;
+          nb2 = j;
+          nb3_rsq = nb2_rsq;
+          nb2_rsq = rsq;
+        }
+        else if (rsq < nb3_rsq) {
+          nb3 = j;
+          nb3_rsq = rsq;
+        }
+
+      }
+    }  // loop over jj
+
+    // store neighbors to be used later to compute normal
+    if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {
+      error->one(FLERR,"No enough neighbors to construct normal.");
+    } else{
+      nearest3neigh[i][0] = nb1;
+      nearest3neigh[i][1] = nb2;
+      nearest3neigh[i][2] = nb3;
     }
+
+  } // loop over ii
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairDRIP::calc_normal(int const i, int& k1, int& k2, int& k3,
+    double * const normal, V3 *const dn_dri, V3 *const dn_drk1,
+    V3 *const dn_drk2, V3 *const dn_drk3)
+{
+
+  k1 = nearest3neigh[i][0];
+  k2 = nearest3neigh[i][1];
+  k3 = nearest3neigh[i][2];
+
+  // normal does not depend on i, setting to zero
+  for (int j = 0; j < DIM; j++) {
+    for (int k = 0; k < DIM; k++) {
+      dn_dri[j][k] = 0.0;
+    }
+  }
+
+  // get normal and derives of normal w.r.t to its 3 nearest neighbors
+  double **x = atom->x;
+  deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3);
+}
+
+
+/* ---------------------------------------------------------------------- */
+void PairDRIP::get_drhosqij( double const* rij, double const* ni,
+    V3 const* dni_dri, V3 const* dni_drn1,
+    V3 const* dni_drn2, V3 const* dni_drn3,
+    double* const drhosq_dri, double* const drhosq_drj,
+    double* const drhosq_drn1, double* const drhosq_drn2,
+    double* const drhosq_drn3)
+{
+  int k;
+  double ni_dot_rij = 0;
+  double dni_dri_dot_rij[DIM];
+  double dni_drn1_dot_rij[DIM];
+  double dni_drn2_dot_rij[DIM];
+  double dni_drn3_dot_rij[DIM];
+
+  ni_dot_rij = dot(ni, rij);
+  mat_dot_vec(dni_dri, rij, dni_dri_dot_rij);
+  mat_dot_vec(dni_drn1, rij, dni_drn1_dot_rij);
+  mat_dot_vec(dni_drn2, rij, dni_drn2_dot_rij);
+  mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
+
+  for (k = 0; k < DIM; k++) {
+    drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
+    drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
+    drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k];
+    drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k];
+    drhosq_drn3[k] = -2 * ni_dot_rij * dni_drn3_dot_rij[k];
   }
 }
 
+
+
 /* ---------------------------------------------------------------------- */
+
+
+// derivartive of transverse decay function f(rho) w.r.t rho
+double PairDRIP::td(double C0, double C2, double C4, double delta,
+    double const* const rvec, double r,
+    const double* const n,
+    double& rho_sq, double& dtd)
+{
+  double n_dot_r = dot(n, rvec);
+
+  rho_sq = r * r - n_dot_r * n_dot_r;
+
+  if (rho_sq < 0) {   // in case n is [0, 0, 1] and rho_sq is negative due to numerical error
+    rho_sq = 0;
+  }
+
+  double del_sq = delta * delta;
+  double rod_sq = rho_sq / del_sq;
+  double td = exp(-rod_sq) * (C0 + rod_sq * (C2 + rod_sq * C4));
+  dtd = -td / del_sq + exp(-rod_sq) * (C2 + 2 * C4 * rod_sq) / del_sq;
+
+  return td;
+}
+
+
+/* ---------------------------------------------------------------------- */
+// derivartive of dihedral angle func gij w.r.t rho, and atom positions
+double PairDRIP::dihedral(
+    const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
+    double* const d_dri, double* const d_drj,
+    double* const d_drk1, double* const d_drk2, double* const d_drk3,
+    double* const d_drl1, double* const d_drl2, double* const d_drl3)
+{
+  double **x = atom->x;
+
+  // get parameter
+  double B = p.B;
+  double eta = p.eta;
+  double cut_rhosq = p.rhocutsq;
+
+  // local vars
+  double cos_kl[3][3];          // cos_omega_k1ijl1, cos_omega_k1ijl2 ...
+  double d_dcos_kl[3][3];       // deriv of dihedral w.r.t to cos_omega_kijl
+  double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means
+                                // dcos_omega_k1ijl2 / drk
+
+
+  // if larger than cutoff of rho, return 0
+  if (rhosq >= cut_rhosq) {
+    d_drhosq = 0;
+    for (int dim = 0; dim < DIM; dim++) {
+      d_dri[dim] = 0;
+      d_drj[dim] = 0;
+      d_drk1[dim] = 0;
+      d_drk2[dim] = 0;
+      d_drk3[dim] = 0;
+      d_drl1[dim] = 0;
+      d_drl2[dim] = 0;
+      d_drl3[dim] = 0;
+    }
+    double dihe = 0.0;
+    return dihe;
+  }
+  // 3 neighs of atoms i and j
+  int k[3];
+  int l[3];
+  for (int m = 0; m < 3; m++) {
+    k[m] = nearest3neigh[i][m];
+    l[m] = nearest3neigh[j][m];
+  }
+
+  // cos_omega_kijl and the derivatives w.r.t coordinates
+  for (int m = 0; m < 3; m++) {
+    for (int n = 0; n < 3; n++) {
+      cos_kl[m][n] = deriv_cos_omega( x[k[m]], x[i], x[j], x[l[n]],
+          dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
+    }
+  }
+
+  double epart1 = exp(-eta * cos_kl[0][0] * cos_kl[0][1] * cos_kl[0][2]);
+  double epart2 = exp(-eta * cos_kl[1][0] * cos_kl[1][1] * cos_kl[1][2]);
+  double epart3 = exp(-eta * cos_kl[2][0] * cos_kl[2][1] * cos_kl[2][2]);
+  double D2 = epart1 + epart2 + epart3;
+
+  // cutoff function
+  double d_drhosq_tap;
+  double D0 = B * tap_rho(rhosq, cut_rhosq, d_drhosq_tap);
+
+  // dihedral energy
+  double dihe = D0 * D2;
+
+  // deriv of dihedral w.r.t rhosq
+  d_drhosq = B * d_drhosq_tap * D2;
+
+  // deriv of dihedral w.r.t cos_omega_kijl
+  d_dcos_kl[0][0] = -D0 * epart1 * eta * cos_kl[0][1] * cos_kl[0][2];
+  d_dcos_kl[0][1] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][2];
+  d_dcos_kl[0][2] = -D0 * epart1 * eta * cos_kl[0][0] * cos_kl[0][1];
+  d_dcos_kl[1][0] = -D0 * epart2 * eta * cos_kl[1][1] * cos_kl[1][2];
+  d_dcos_kl[1][1] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][2];
+  d_dcos_kl[1][2] = -D0 * epart2 * eta * cos_kl[1][0] * cos_kl[1][1];
+  d_dcos_kl[2][0] = -D0 * epart3 * eta * cos_kl[2][1] * cos_kl[2][2];
+  d_dcos_kl[2][1] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][2];
+  d_dcos_kl[2][2] = -D0 * epart3 * eta * cos_kl[2][0] * cos_kl[2][1];
+
+  // initialization to be zero and later add values
+  for (int dim = 0; dim < DIM; dim++) {
+    d_drk1[dim] = 0.;
+    d_drk2[dim] = 0.;
+    d_drk3[dim] = 0.;
+    d_dri[dim] = 0.;
+    d_drj[dim] = 0.;
+    d_drl1[dim] = 0.;
+    d_drl2[dim] = 0.;
+    d_drl3[dim] = 0.;
+  }
+
+  for (int m = 0; m < 3; m++) {
+    for (int dim = 0; dim < 3; dim++) {
+      d_drk1[dim] += d_dcos_kl[0][m] * dcos_kl[0][m][0][dim];
+      d_drk2[dim] += d_dcos_kl[1][m] * dcos_kl[1][m][0][dim];
+      d_drk3[dim] += d_dcos_kl[2][m] * dcos_kl[2][m][0][dim];
+      d_drl1[dim] += d_dcos_kl[m][0] * dcos_kl[m][0][3][dim];
+      d_drl2[dim] += d_dcos_kl[m][1] * dcos_kl[m][1][3][dim];
+      d_drl3[dim] += d_dcos_kl[m][2] * dcos_kl[m][2][3][dim];
+    }
+    for (int n = 0; n < 3; n++) {
+      for (int dim = 0; dim < 3; dim++) {
+        d_dri[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][1][dim];
+        d_drj[dim] += d_dcos_kl[m][n] * dcos_kl[m][n][2][dim];
+      }
+    }
+  }
+
+  return dihe;
+}
+
+
+/* ---------------------------------------------------------------------- */
+// compute cos(omega_kijl) and the derivateives
+double PairDRIP::deriv_cos_omega( double const* rk, double const* ri,
+    double const* rj, double const* rl, double* const dcos_drk,
+    double* const dcos_dri, double* const dcos_drj, double* const dcos_drl)
+{
+  double ejik[DIM];
+  double eijl[DIM];
+  double tmp1[DIM];
+  double tmp2[DIM];
+  double dejik_dri[DIM][DIM];
+  double dejik_drj[DIM][DIM];
+  double dejik_drk[DIM][DIM];
+  double deijl_dri[DIM][DIM];
+  double deijl_drj[DIM][DIM];
+  double deijl_drl[DIM][DIM];
+
+
+  // ejik and derivatives (Note the dejik_dri ... returned are actually the transpose)
+  deriv_cross(ri, rj, rk, ejik, dejik_dri, dejik_drj, dejik_drk);
+
+  // flip sign because deriv_cross computes rij cross rik, here we need rji cross rik
+  for (int m = 0; m < DIM; m++) {
+    ejik[m] = -ejik[m];
+    for (int n = 0; n < DIM; n++) {
+      dejik_dri[m][n] = -dejik_dri[m][n];
+      dejik_drj[m][n] = -dejik_drj[m][n];
+      dejik_drk[m][n] = -dejik_drk[m][n];
+    }
+  }
+
+  // eijl and derivatives
+  deriv_cross(rj, ri, rl, eijl, deijl_drj, deijl_dri, deijl_drl);
+  // flip sign
+  for (int m = 0; m < DIM; m++) {
+    eijl[m] = -eijl[m];
+    for (int n = 0; n < DIM; n++) {
+      deijl_drj[m][n] = -deijl_drj[m][n];
+      deijl_dri[m][n] = -deijl_dri[m][n];
+      deijl_drl[m][n] = -deijl_drl[m][n];
+    }
+  }
+
+  // dcos_drk
+  mat_dot_vec(dejik_drk, eijl, dcos_drk);
+  // dcos_dri
+  mat_dot_vec(dejik_dri, eijl, tmp1);
+  mat_dot_vec(deijl_dri, ejik, tmp2);
+  for (int m = 0; m < DIM; m++) {
+    dcos_dri[m] = tmp1[m] + tmp2[m];
+  }
+  // dcos_drj
+  mat_dot_vec(dejik_drj, eijl, tmp1);
+  mat_dot_vec(deijl_drj, ejik, tmp2);
+  for (int m = 0; m < DIM; m++) {
+    dcos_drj[m] = tmp1[m] + tmp2[m];
+  }
+  // dcos drl
+  mat_dot_vec(deijl_drl, ejik, dcos_drl);
+
+  // cos_oemga_kijl
+  double cos_omega = dot(ejik, eijl);
+
+  return cos_omega;
+}
+
+
+
+
+/* ---------------------------------------------------------------------- */
+// tap cutoff function
+double PairDRIP::tap(double r, double cutoff, double& dtap)
+{
+  double t;
+  double r_min = 0;
+
+  if (r <= r_min) {
+    t = 1;
+    dtap = 0;
+  }
+  else {
+    double roc = (r - r_min) / (cutoff - r_min);
+    double roc_sq = roc * roc;
+    t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
+    dtap = roc_sq * roc / (cutoff - r_min)
+           * (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc));
+  }
+
+  return t;
+}
+
+
+/* ---------------------------------------------------------------------- */
+// tap rho
+double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
+{
+  double roc_sq;
+  double roc;
+  double t;
+
+  roc_sq = rhosq / cut_rhosq;
+  roc = sqrt(roc_sq);
+  t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
+
+  // Note this dtap/drho_sq not dtap/drho
+  drhosq = roc_sq / cut_rhosq * (-70.0 + 210.0 * roc + roc_sq * (-210.0 + 70.0 * roc));
+
+  return t;
+}
+
+
+/* ---------------------------------------------------------------------- */
+// Compute the normalized cross product of two vector rkl, rkm, and the
+// derivates w.r.t rk, rl, rm.
+// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose
+// of the actual one.
+
+void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,
+    double* const cross, V3 *const dcross_drk,
+    V3 *const dcross_drl, V3 *const dcross_drm)
+{
+  double x[DIM];
+  double y[DIM];
+  double p[DIM];
+  double q;
+  double q_cubic;
+  double d_invq_d_x0;
+  double d_invq_d_x1;
+  double d_invq_d_x2;
+  double d_invq_d_y0;
+  double d_invq_d_y1;
+  double d_invq_d_y2;
+
+  int i, j;
+
+
+  // get x = rkl and y = rkm
+  for (i = 0; i < DIM; i++) {
+    x[i] = rl[i] - rk[i];
+    y[i] = rm[i] - rk[i];
+  }
+
+  // cross product
+  p[0] = x[1] * y[2] - x[2] * y[1];
+  p[1] = x[2] * y[0] - x[0] * y[2];
+  p[2] = x[0] * y[1] - x[1] * y[0];
+
+  q = sqrt(p[0] * p[0] + p[1] * p[1] + p[2] * p[2]);
+
+  // normalized cross
+  cross[0] = p[0] / q;
+  cross[1] = p[1] / q;
+  cross[2] = p[2] / q;
+
+  // compute derivatives
+  // derivative of inverse q (i.e. 1/q) w.r.t x and y
+  q_cubic = q * q * q;
+  d_invq_d_x0 = (+p[1] * y[2] - p[2] * y[1]) / q_cubic;
+  d_invq_d_x1 = (-p[0] * y[2] + p[2] * y[0]) / q_cubic;
+  d_invq_d_x2 = (p[0] * y[1] - p[1] * y[0]) / q_cubic;
+  d_invq_d_y0 = (-p[1] * x[2] + p[2] * x[1]) / q_cubic;
+  d_invq_d_y1 = (p[0] * x[2] - p[2] * x[0]) / q_cubic;
+  d_invq_d_y2 = (-p[0] * x[1] + p[1] * x[0]) / q_cubic;
+
+  // dcross/drl transposed
+  dcross_drl[0][0] = p[0] * d_invq_d_x0;
+  dcross_drl[0][1] = -y[2] / q + p[1] * d_invq_d_x0;
+  dcross_drl[0][2] = y[1] / q + p[2] * d_invq_d_x0;
+
+  dcross_drl[1][0] = y[2] / q + p[0] * d_invq_d_x1;
+  dcross_drl[1][1] = p[1] * d_invq_d_x1;
+  dcross_drl[1][2] = -y[0] / q + p[2] * d_invq_d_x1;
+
+  dcross_drl[2][0] = -y[1] / q + p[0] * d_invq_d_x2;
+  dcross_drl[2][1] = y[0] / q + p[1] * d_invq_d_x2;
+  dcross_drl[2][2] = p[2] * d_invq_d_x2;
+
+  // dcross/drm transposed
+  dcross_drm[0][0] = p[0] * d_invq_d_y0;
+  dcross_drm[0][1] = x[2] / q + p[1] * d_invq_d_y0;
+  dcross_drm[0][2] = -x[1] / q + p[2] * d_invq_d_y0;
+
+  dcross_drm[1][0] = -x[2] / q + p[0] * d_invq_d_y1;
+  dcross_drm[1][1] = p[1] * d_invq_d_y1;
+  dcross_drm[1][2] = x[0] / q + p[2] * d_invq_d_y1;
+
+  dcross_drm[2][0] = x[1] / q + p[0] * d_invq_d_y2;
+  dcross_drm[2][1] = -x[0] / q + p[1] * d_invq_d_y2;
+  dcross_drm[2][2] = p[2] * d_invq_d_y2;
+
+  // dcross/drk transposed
+  for (i = 0; i < DIM; i++) {
+    for (j = 0; j < DIM; j++) {
+      dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]);
+    }
+  }
+
+}
+
+
+
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 6c014dd9f1..e7d892ab82 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -26,6 +26,10 @@ PairStyle(drip,PairDRIP)
 
 namespace LAMMPS_NS {
 
+#define DIM 3
+typedef double V3[3];
+
+
 class PairDRIP : public Pair {
  public:
   PairDRIP(class LAMMPS *);
@@ -36,7 +40,6 @@ class PairDRIP : public Pair {
   void coeff(int, char **);
   double init_one(int, int);
   void init_style();
-  void calc_normal();
   int pack_forward_comm(int, int *, double *, int, int *);
   void unpack_forward_comm(int, int, double *);
 
@@ -47,9 +50,6 @@ class PairDRIP : public Pair {
   int pgsize;                      // size of neighbor page
   int oneatom;                     // max # of neighbors for one atom
   MyPage<int> *ipage;              // neighbor list pages
-  int *DRIP_numneigh;                // # of pair neighbors for each atom
-  int **DRIP_firstneigh;             // ptr to 1st neighbor of each atom
-  int tap_flag;			   // flag to turn on/off taper function
 
 
   struct Param {
@@ -58,70 +58,85 @@ class PairDRIP : public Pair {
     double rhocutsq, rcutsq;
     double delta2inv,z06;
   };
-  Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
-  int nmax;            // max # of atoms
-
-  double cut_normal;
-  double **normal;
-  double ***dnormdri;
-  double ****dnormal;
+  Param *params;         // parameter set for I-J interactions
+  char **elements;       // names of unique elements
+  int **elem2param;      // mapping from element pairs to parameters
+  int *map;              // mapping from atom types to elements
+  int nelements;         // # of unique elements
+  int nparams;           // # of stored parameter sets
+  int maxparam;          // max # of parameter sets
+  int nmax;              // max # of atoms
+  int ** nearest3neigh;  // nearest 3 neighbors of atoms
 
   void read_file( char * );
   void allocate();
-  void DRIP_neigh();
+
+  // DRIP specific functions
+  double calc_attractive(int const i, int const j, Param& p,
+      double const rsq, double const * rvec);
+
+ double calc_repulsive(int const evflag, int const i, int const j,
+     Param& p, double const rsq, double const * rvec,
+     int const nbi1, int const nbi2, int const nbi3, double const * ni,
+     V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
+     V3 const * dni_drnb3);
 
 
-  // PARAMS
-  int ** nearest3neigh;  // nearest 3 neighbors of atoms
+  void find_nearest3neigh();
+
+
+ void calc_normal(int const i, int& k1, int& k2, int& k3,
+     double * const normal, V3 *const dn_dri, V3 *const dn_drk1,
+     V3 *const dn_drk2, V3 *const dn_drk3);
 
 
 
+void get_drhosqij( double const* rij, double const* ni,
+    V3 const* dni_dri, V3 const* dni_drn1,
+    V3 const* dni_drn2, V3 const* dni_drn3,
+    double* const drhosq_dri, double* const drhosq_drj,
+    double* const drhosq_drn1, double* const drhosq_drn2,
+    double* const drhosq_drn3);
 
-  /* ----Calculate the long-range cutoff term */
-  inline double calc_Tap(double r_ij, double Rcut) {
-    double Tap,r;
-    double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
 
-    r = r_ij/Rcut;
-    if(r >= 1.0) {Tap = 0.0;}
-    else{
-      Tap = Tap_coeff[7] * r + Tap_coeff[6];
-      Tap = Tap * r  + Tap_coeff[5];
-      Tap = Tap * r  + Tap_coeff[4];
-      Tap = Tap * r  + Tap_coeff[3];
-      Tap = Tap * r  + Tap_coeff[2];
-      Tap = Tap * r  + Tap_coeff[1];
-      Tap = Tap * r  + Tap_coeff[0];
-    }
+  double td(double C0, double C2, double C4, double delta,
+      double const* const rvec, double r,
+      const double* const n,
+      double& rho_sq, double& dtd);
 
-    return(Tap);
+  double dihedral(
+      const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
+      double* const d_dri, double* const d_drj,
+      double* const d_drk1, double* const d_drk2, double* const d_drk3,
+      double* const d_drl1, double* const d_drl2, double* const d_drl3);
+
+  double deriv_cos_omega( double const* rk, double const* ri,
+      double const* rj, double const* rl, double* const dcos_drk,
+      double* const dcos_dri, double* const dcos_drj, double* const dcos_drl);
+
+  double tap(double r, double cutoff, double& dtap);
+
+  double tap_rho(double rhosq, double cut_rhosq, double& drhosq);
+
+void deriv_cross( double const* rk, double const* rl, double const* rm,
+    double* const cross, V3 *const dcross_drk,
+    V3 *const dcross_drl, V3 *const dcross_drm);
+
+
+
+  inline double dot(double const* x, double const* y) {
+    return x[0] * y[0] + x[1] * y[1] + x[2] * y[2];
   }
 
-  /* ----Calculate the derivatives of long-range cutoff term */
-  inline double calc_dTap(double r_ij, double Rcut) {
-    double dTap,r;
-    double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
 
-    r = r_ij/Rcut;
-    if(r >= 1.0) {dTap = 0.0;}
-    else {
-      dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
-      dTap = dTap * r  + 5.0*Tap_coeff[5];
-      dTap = dTap * r  + 4.0*Tap_coeff[4];
-      dTap = dTap * r  + 3.0*Tap_coeff[3];
-      dTap = dTap * r  + 2.0*Tap_coeff[2];
-      dTap = dTap * r  + Tap_coeff[1];
-      dTap = dTap/Rcut;
+  inline void mat_dot_vec(V3 const* X, double const* y, double* const z)
+  {
+    for (int k = 0; k < 3; k++) {
+      z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2];
     }
-
-    return(dTap);
   }
+
+
 };
 
 }

From 82a87322ed8276b80b2b4b4ec39015adabc590a3 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Tue, 16 Apr 2019 16:54:17 -0500
Subject: [PATCH 076/311] Get the same forces as KIM implementation

---
 src/USER-MISC/pair_drip.cpp | 35 ++++++++++++++++-------------------
 1 file changed, 16 insertions(+), 19 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index dbc6b25fbd..3b84f5e9cd 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -510,9 +510,9 @@ void PairDRIP::compute(int eflag, int vflag)
 //        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
 //      }
 
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
+      delx = x[j][0] - xtmp;
+      dely = x[j][1] - ytmp;
+      delz = x[j][2] - ztmp;
       rsq = delx*delx + dely*dely + delz*delz;
       int iparam_ij = elem2param[itype][jtype];
       Param& p = params[iparam_ij];
@@ -527,7 +527,6 @@ void PairDRIP::compute(int eflag, int vflag)
         double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2,
             nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3);
 
-
         if (eflag) evdwl = HALF * (phi_repul + phi_attr);
 
         //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz);
@@ -535,8 +534,6 @@ void PairDRIP::compute(int eflag, int vflag)
         if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0);
 
 
-
-
       }
     }  //loop over jj
   }  // loop over ii
@@ -564,7 +561,7 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
   double dr6 = -6 * r6 / r;
   double phi = -r6 * tp;
 
-  double fpair = HALF * (r6 * dtp + dr6 * tp);
+  double fpair = -HALF * (r6 * dtp + dr6 * tp);
   f[i][0] += rvec[0] * fpair / r;
   f[i][1] += rvec[1] * fpair / r;
   f[i][2] += rvec[2] * fpair / r;
@@ -647,24 +644,24 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
   for (int k = 0; k < DIM; k++) {
 
     // forces due to derivatives of tap and V1
-    double tmp = -HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
+    double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
     f[i][k] += tmp;
     f[j][k] -= tmp;
 
     // the following incldue the transverse decay part tdij and the dihedral part gij
     // derivative of V2 contribute to atoms i, j
-    f[i][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
-    f[j][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
+    f[i][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
+    f[j][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
 
     // derivative of V2 contribute to neighs of atom i
-    f[nbi1][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
-    f[nbi2][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
-    f[nbi3][k] += HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+    f[nbi1][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
+    f[nbi2][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
+    f[nbi3][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
 
     // derivative of V2 contribute to neighs of atom j
-    f[nbj1][k] += HALF * tp * V1 * dgij_drl1[k];
-    f[nbj2][k] += HALF * tp * V1 * dgij_drl2[k];
-    f[nbj3][k] += HALF * tp * V1 * dgij_drl3[k];
+    f[nbj1][k] -= HALF * tp * V1 * dgij_drl1[k];
+    f[nbj2][k] -= HALF * tp * V1 * dgij_drl2[k];
+    f[nbj3][k] -= HALF * tp * V1 * dgij_drl3[k];
   }
 
   return phi;
@@ -725,9 +722,9 @@ void PairDRIP::find_nearest3neigh()
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      delx = xtmp - x[j][0];
-      dely = ytmp - x[j][1];
-      delz = ztmp - x[j][2];
+      delx = x[j][0] - xtmp;
+      dely = x[j][1] - ytmp;
+      delz = x[j][2] - ztmp;
       rsq = delx*delx + dely*dely + delz*delz;
 
       int iparam_ij = elem2param[itype][jtype];

From c55009a0ac6314d65fa172de64108aa129788929 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Tue, 16 Apr 2019 23:30:25 -0500
Subject: [PATCH 077/311] Enabled neighbor list build on the device with
 pair_style hybrid and hybrid/overlay

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

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

From 1f43efc111e9f096d61253d2c5eadac216053344 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 17 Apr 2019 00:09:49 -0500
Subject: [PATCH 078/311] Cleaned up the changes in Device and the base class
 of the pair styles

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

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

From cb30414820ebb2cce6b1e975cec80a70178defc2 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 10:05:05 -0500
Subject: [PATCH 079/311] Add contribution to virial and atom virial

---
 src/USER-MISC/pair_drip.cpp | 288 +++++++++++++++++++++++++-----------
 src/USER-MISC/pair_drip.h   |  10 +-
 2 files changed, 203 insertions(+), 95 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 3b84f5e9cd..f1894b6e97 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -65,8 +65,11 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 
   nearest3neigh = NULL;
 
+
+//no_virial_fdotr_compute = 1;
+
   // set comm size needed by this Pair
-  comm_forward = 39;
+  //comm_forward = 39;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -108,6 +111,7 @@ void PairDRIP::init_style()
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
 
+  // TODO this can be deleted
   // local DRIP neighbor list
   // create pages if first time or if neighbor pgsize/oneatom has changed
 
@@ -373,70 +377,70 @@ void PairDRIP::read_file(char *filename)
 
 /* ---------------------------------------------------------------------- */
 
-int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
-                               int /*pbc_flag*/, int * /*pbc*/)
-{
-  int i,j,m,l,ip,id;
-
-  m = 0;
-//  for (i = 0; i < n; i++) {
-//    j = list[i];
-//    buf[m++] = normal[j][0];
-//    buf[m++] = normal[j][1];
-//    buf[m++] = normal[j][2];
-//    buf[m++] = dnormdri[0][0][j];
-//    buf[m++] = dnormdri[0][1][j];
-//    buf[m++] = dnormdri[0][2][j];
-//    buf[m++] = dnormdri[1][0][j];
-//    buf[m++] = dnormdri[1][1][j];
-//    buf[m++] = dnormdri[1][2][j];
-//    buf[m++] = dnormdri[2][0][j];
-//    buf[m++] = dnormdri[2][1][j];
-//    buf[m++] = dnormdri[2][2][j];
-//    for (l = 0; l < 3; l++){
-//      for (id = 0; id < 3; id++){
-//        for (ip = 0; ip < 3; ip++){
-//	  buf[m++] = dnormal[id][ip][l][j];
-//        }
-//      }
-//    }
-//  }
-
-  return m;
-}
+//int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
+//                               int /*pbc_flag*/, int * /*pbc*/)
+//{
+//  int i,j,m,l,ip,id;
+//
+//  m = 0;
+////  for (i = 0; i < n; i++) {
+////    j = list[i];
+////    buf[m++] = normal[j][0];
+////    buf[m++] = normal[j][1];
+////    buf[m++] = normal[j][2];
+////    buf[m++] = dnormdri[0][0][j];
+////    buf[m++] = dnormdri[0][1][j];
+////    buf[m++] = dnormdri[0][2][j];
+////    buf[m++] = dnormdri[1][0][j];
+////    buf[m++] = dnormdri[1][1][j];
+////    buf[m++] = dnormdri[1][2][j];
+////    buf[m++] = dnormdri[2][0][j];
+////    buf[m++] = dnormdri[2][1][j];
+////    buf[m++] = dnormdri[2][2][j];
+////    for (l = 0; l < 3; l++){
+////      for (id = 0; id < 3; id++){
+////        for (ip = 0; ip < 3; ip++){
+////	  buf[m++] = dnormal[id][ip][l][j];
+////        }
+////      }
+////    }
+////  }
+//
+//  return m;
+//}
 
 /* ---------------------------------------------------------------------- */
-
-void PairDRIP::unpack_forward_comm(int n, int first, double *buf)
-{
-  int i,m,last,l,ip,id;
-
-//  m = 0;
-//  last = first + n;
-//  for (i = first; i < last; i++) {
-//    normal[i][0] = buf[m++];
-//    normal[i][1] = buf[m++];
-//    normal[i][2] = buf[m++];
-//    dnormdri[0][0][i] = buf[m++];
-//    dnormdri[0][1][i] = buf[m++];
-//    dnormdri[0][2][i] = buf[m++];
-//    dnormdri[1][0][i] = buf[m++];
-//    dnormdri[1][1][i] = buf[m++];
-//    dnormdri[1][2][i] = buf[m++];
-//    dnormdri[2][0][i] = buf[m++];
-//    dnormdri[2][1][i] = buf[m++];
-//    dnormdri[2][2][i] = buf[m++];
-//    for (l = 0; l < 3; l++){
-//      for (id = 0; id < 3; id++){
-//        for (ip = 0; ip < 3; ip++){
-//	  dnormal[id][ip][l][i] = buf[m++];
-//        }
-//      }
-//    }
-//  }
 //
-}
-
+//void PairDRIP::unpack_forward_comm(int n, int first, double *buf)
+//{
+//  int i,m,last,l,ip,id;
+//
+////  m = 0;
+////  last = first + n;
+////  for (i = first; i < last; i++) {
+////    normal[i][0] = buf[m++];
+////    normal[i][1] = buf[m++];
+////    normal[i][2] = buf[m++];
+////    dnormdri[0][0][i] = buf[m++];
+////    dnormdri[0][1][i] = buf[m++];
+////    dnormdri[0][2][i] = buf[m++];
+////    dnormdri[1][0][i] = buf[m++];
+////    dnormdri[1][1][i] = buf[m++];
+////    dnormdri[1][2][i] = buf[m++];
+////    dnormdri[2][0][i] = buf[m++];
+////    dnormdri[2][1][i] = buf[m++];
+////    dnormdri[2][2][i] = buf[m++];
+////    for (l = 0; l < 3; l++){
+////      for (id = 0; id < 3; id++){
+////        for (ip = 0; ip < 3; ip++){
+////	  dnormal[id][ip][l][i] = buf[m++];
+////        }
+////      }
+////    }
+////  }
+////
+//}
+//
 
 /* ---------------------------------------------------------------------- */
 
@@ -457,6 +461,9 @@ void PairDRIP::compute(int eflag, int vflag)
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
+  // TODO
+  //vflag_global = 1;
+
   double **x = atom->x;
   double **f = atom->f;
   int *type = atom->type;
@@ -475,7 +482,7 @@ void PairDRIP::compute(int eflag, int vflag)
 
   //TODO what does this comm do?
   // communicate the normal vector and its derivatives
-  comm->forward_comm_pair(this);
+  // comm->forward_comm_pair(this);
 
   // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {
@@ -492,6 +499,7 @@ void PairDRIP::compute(int eflag, int vflag)
     // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
     calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
 
+    double fi[DIM] = {0., 0., 0.};
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -522,10 +530,13 @@ void PairDRIP::compute(int eflag, int vflag)
       // only include the interation between different layers
       if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) {
 
+        double fj[DIM] = {0., 0., 0.};
         double rvec[DIM] = {delx, dely, delz};
-        double phi_attr = calc_attractive(i,j,p, rsq, rvec);
-        double phi_repul = calc_repulsive(evflag, i, j, p, rsq, rvec, nbi1, nbi2,
-            nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3);
+
+        double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj);
+
+        double phi_repul = calc_repulsive(i, j, p, rsq, rvec, nbi1, nbi2,
+            nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
 
         if (eflag) evdwl = HALF * (phi_repul + phi_attr);
 
@@ -534,21 +545,83 @@ void PairDRIP::compute(int eflag, int vflag)
         if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0);
 
 
+//        ev_tally_xyz(int i, int j, int nlocal, int newton_pair,
+//                         double evdwl, double ecoul,
+//                         double fx, double fy, double fz,
+//                         double delx, double dely, double delz)
+
+
+// void ev_tally_xyz_full(int i, double evdwl, double ecoul,
+//                              double fx, double fy, double fz,
+//                              double delx, double dely, double delz)
+
+        f[j][0] += fj[0];
+        f[j][1] += fj[1];
+        f[j][2] += fj[2];
+
+        // *2 since v_tally has a 0.5 coeff
+        fj[0] *= 2; fj[1] *= 2; fj[2] *= 2;
+        if (vflag_atom) v_tally(j, fj, x[j]);
+
       }
     }  //loop over jj
+
+    f[i][0] += fi[0];
+    f[i][1] += fi[1];
+    f[i][2] += fi[2];
+
+    // *2 since v_tally has a 0.5 coeff
+    fi[0] *= 2; fi[1] *= 2; fi[2] *= 2;
+    if (vflag_atom) v_tally(i, fi, x[i]);
+
   }  // loop over ii
 
+
+if (vflag_fdotr)
+  virial_fdotr_compute();
+
+
+
+
+
+printf("@@@ evflags in compute\n");
+printf("@@@ eflag_either=%d\n", eflag_either);
+printf("@@@ eflag_global=%d\n", eflag_global);
+printf("@@@ eflag_atom=%d\n", eflag_atom);
+printf("@@@ vflag_either=%d\n", vflag_either);
+printf("@@@ vflag_global=%d\n", vflag_global);
+printf("@@@ vflag_atom=%d\n", vflag_atom);
+printf("@@@ vflag_fdotr=%d\n", vflag_fdotr);
+
+
+printf("@@@@@@@@@@@@@@@@@@@@@@@ virial\n");
+printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
+printf("@@@@@@@@@@@@@@@@@@@@@@@ virial fdotr\n");
+virial[0]= virial[1]= virial[2]= virial[3]= virial[4]= virial[5]=0.;
+virial_fdotr_compute();
+printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
+
+printf("@@@@@@@@@@@@@@@@@@@@@@@ virial from atom  virial\n");
+
+  int allnum = list->inum + list->gnum;
+  double v[6] = {0., 0., 0., 0., 0., 0.};
+  for (int kk=0; kk<allnum; kk++) {
+    for (int kkk=0; kkk<6; kkk++) {
+      v[kkk] += vatom[kk][kkk];
+    }
+  }
+printf("%f, %f, %f, %f, %f, %f\n", v[0], v[1], v[2], v[3], v[4], v[5]);
+printf("@@@@@@@@@@@@@@@@@@@@@@@ leave compute\n");
+
+
 }
 
 
 /* ---------------------------------------------------------------------- */
 
 double PairDRIP::calc_attractive(int const i, int const j, Param& p,
-    double const rsq, double const * rvec)
+    double const rsq, double const * rvec, double * const fi, double * const fj)
 {
-
-  double **f = atom->f;
-
   double const z0 = p.z0;
   double const A = p.A;
   double const cutoff = p.rcut;
@@ -562,26 +635,26 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
   double phi = -r6 * tp;
 
   double fpair = -HALF * (r6 * dtp + dr6 * tp);
-  f[i][0] += rvec[0] * fpair / r;
-  f[i][1] += rvec[1] * fpair / r;
-  f[i][2] += rvec[2] * fpair / r;
-  f[j][0] -= rvec[0] * fpair / r;
-  f[j][1] -= rvec[1] * fpair / r;
-  f[j][2] -= rvec[2] * fpair / r;
+  fi[0] += rvec[0] * fpair / r;
+  fi[1] += rvec[1] * fpair / r;
+  fi[2] += rvec[2] * fpair / r;
+  fj[0] -= rvec[0] * fpair / r;
+  fj[1] -= rvec[1] * fpair / r;
+  fj[2] -= rvec[2] * fpair / r;
 
   return phi;
 }
 
 
 /* ---------------------------------------------------------------------- */
-double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
+double PairDRIP::calc_repulsive(int const i, int const j,
     Param& p, double const rsq, double const * rvec,
     int const nbi1, int const nbi2, int const nbi3, double const * ni,
     V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
-    V3 const * dni_drnb3)
+    V3 const * dni_drnb3, double * const fi, double * const fj)
 {
   double **f = atom->f;
-  double r = sqrt(rsq);
+  double **x = atom->x;
 
   // params
   double C0 = p.C0;
@@ -598,6 +671,14 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
   int nbj2 = nearest3neigh[j][1];
   int nbj3 = nearest3neigh[j][2];
 
+  double r = sqrt(rsq);
+
+  double fnbi1[DIM];
+  double fnbi2[DIM];
+  double fnbi3[DIM];
+  double fnbj1[DIM];
+  double fnbj2[DIM];
+  double fnbj3[DIM];
   V3 dgij_dri;
   V3 dgij_drj;
   V3 dgij_drk1;
@@ -606,7 +687,6 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
   V3 dgij_drl1;
   V3 dgij_drl2;
   V3 dgij_drl3;
-
   V3 drhosqij_dri;
   V3 drhosqij_drj;
   V3 drhosqij_drnb1;
@@ -645,23 +725,51 @@ double PairDRIP::calc_repulsive(int const evflag, int const i, int const j,
 
     // forces due to derivatives of tap and V1
     double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
-    f[i][k] += tmp;
-    f[j][k] -= tmp;
+    fi[k] += tmp;
+    fj[k] -= tmp;
 
     // the following incldue the transverse decay part tdij and the dihedral part gij
     // derivative of V2 contribute to atoms i, j
-    f[i][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
-    f[j][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
+    fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
+    fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
 
     // derivative of V2 contribute to neighs of atom i
-    f[nbi1][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
-    f[nbi2][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
-    f[nbi3][k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+    fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
+    fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
+    fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
 
     // derivative of V2 contribute to neighs of atom j
-    f[nbj1][k] -= HALF * tp * V1 * dgij_drl1[k];
-    f[nbj2][k] -= HALF * tp * V1 * dgij_drl2[k];
-    f[nbj3][k] -= HALF * tp * V1 * dgij_drl3[k];
+    fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k];
+    fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k];
+    fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k];
+  }
+
+  for (int k = 0; k < DIM; k++) {
+    f[nbi1][k] += fnbi1[k];
+    f[nbi2][k] += fnbi2[k];
+    f[nbi3][k] += fnbi3[k];
+    f[nbj1][k] += fnbj1[k];
+    f[nbj2][k] += fnbj2[k];
+    f[nbj3][k] += fnbj3[k];
+  }
+
+  if (vflag_atom) {
+
+    // *2 since v_tally has a 0.5 coeff
+    for (int k = 0; k < DIM; k++) {
+      fnbi1[k]*=2;
+      fnbi2[k]*=2;
+      fnbi3[k]*=2;
+      fnbj1[k]*=2;
+      fnbj2[k]*=2;
+      fnbj3[k]*=2;
+    }
+    v_tally(nbi1, fnbi1, x[nbi1]);
+    v_tally(nbi2, fnbi2, x[nbi2]);
+    v_tally(nbi3, fnbi3, x[nbi3]);
+    v_tally(nbj1, fnbj1, x[nbj1]);
+    v_tally(nbj2, fnbj2, x[nbj2]);
+    v_tally(nbj3, fnbj3, x[nbj3]);
   }
 
   return phi;
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index e7d892ab82..cfc54080a0 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -40,8 +40,8 @@ class PairDRIP : public Pair {
   void coeff(int, char **);
   double init_one(int, int);
   void init_style();
-  int pack_forward_comm(int, int *, double *, int, int *);
-  void unpack_forward_comm(int, int, double *);
+//  int pack_forward_comm(int, int *, double *, int, int *);
+//  void unpack_forward_comm(int, int, double *);
 
  protected:
   double cutmax;                   // max cutoff for all species
@@ -73,13 +73,13 @@ class PairDRIP : public Pair {
 
   // DRIP specific functions
   double calc_attractive(int const i, int const j, Param& p,
-      double const rsq, double const * rvec);
+      double const rsq, double const * rvec, double * const fi, double * const fj);
 
- double calc_repulsive(int const evflag, int const i, int const j,
+ double calc_repulsive(int const i, int const j,
      Param& p, double const rsq, double const * rvec,
      int const nbi1, int const nbi2, int const nbi3, double const * ni,
      V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
-     V3 const * dni_drnb3);
+     V3 const * dni_drnb3, double * const fi, double * const fj);
 
 
   void find_nearest3neigh();

From d6f3a955990fae1a09b20548cae6e1a0227601c2 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 10:53:45 -0500
Subject: [PATCH 080/311] Remove unused variables and methods

---
 src/USER-MISC/pair_drip.cpp | 183 +++++-------------------------------
 src/USER-MISC/pair_drip.h   |  40 ++++----
 2 files changed, 41 insertions(+), 182 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index f1894b6e97..39c48eb56a 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -56,27 +56,21 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
   params = NULL;
   elem2param = NULL;
   map = NULL;
-
   cutmax = 0.0;
-  nmax = 0;
-  maxlocal = 0;
-  ipage = NULL;
-  pgsize = oneatom = 0;
+
+//j  nmax = 0;
+//j  maxlocal = 0;
+//j  ipage = NULL;
+//j  pgsize = oneatom = 0;
 
   nearest3neigh = NULL;
-
-
-//no_virial_fdotr_compute = 1;
-
-  // set comm size needed by this Pair
-  //comm_forward = 39;
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairDRIP::~PairDRIP()
 {
-  delete [] ipage;
+//  delete [] ipage;
 
   if (allocated) {
     memory->destroy(setflag);
@@ -110,26 +104,6 @@ void PairDRIP::init_style()
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->ghost = 1;
-
-  // TODO this can be deleted
-  // local DRIP neighbor list
-  // create pages if first time or if neighbor pgsize/oneatom has changed
-
-  int create = 0;
-  if (ipage == NULL) create = 1;
-  if (pgsize != neighbor->pgsize) create = 1;
-  if (oneatom != neighbor->oneatom) create = 1;
-
-  if (create) {
-    delete [] ipage;
-    pgsize = neighbor->pgsize;
-    oneatom = neighbor->oneatom;
-
-    int nmypage= comm->nthreads;
-    ipage = new MyPage<int>[nmypage];
-    for (int i = 0; i < nmypage; i++)
-      ipage[i].init(oneatom,pgsize,PGDELTA);
-  }
 }
 
 /* ----------------------------------------------------------------------
@@ -377,73 +351,6 @@ void PairDRIP::read_file(char *filename)
 
 /* ---------------------------------------------------------------------- */
 
-//int PairDRIP::pack_forward_comm(int n, int *list, double *buf,
-//                               int /*pbc_flag*/, int * /*pbc*/)
-//{
-//  int i,j,m,l,ip,id;
-//
-//  m = 0;
-////  for (i = 0; i < n; i++) {
-////    j = list[i];
-////    buf[m++] = normal[j][0];
-////    buf[m++] = normal[j][1];
-////    buf[m++] = normal[j][2];
-////    buf[m++] = dnormdri[0][0][j];
-////    buf[m++] = dnormdri[0][1][j];
-////    buf[m++] = dnormdri[0][2][j];
-////    buf[m++] = dnormdri[1][0][j];
-////    buf[m++] = dnormdri[1][1][j];
-////    buf[m++] = dnormdri[1][2][j];
-////    buf[m++] = dnormdri[2][0][j];
-////    buf[m++] = dnormdri[2][1][j];
-////    buf[m++] = dnormdri[2][2][j];
-////    for (l = 0; l < 3; l++){
-////      for (id = 0; id < 3; id++){
-////        for (ip = 0; ip < 3; ip++){
-////	  buf[m++] = dnormal[id][ip][l][j];
-////        }
-////      }
-////    }
-////  }
-//
-//  return m;
-//}
-
-/* ---------------------------------------------------------------------- */
-//
-//void PairDRIP::unpack_forward_comm(int n, int first, double *buf)
-//{
-//  int i,m,last,l,ip,id;
-//
-////  m = 0;
-////  last = first + n;
-////  for (i = first; i < last; i++) {
-////    normal[i][0] = buf[m++];
-////    normal[i][1] = buf[m++];
-////    normal[i][2] = buf[m++];
-////    dnormdri[0][0][i] = buf[m++];
-////    dnormdri[0][1][i] = buf[m++];
-////    dnormdri[0][2][i] = buf[m++];
-////    dnormdri[1][0][i] = buf[m++];
-////    dnormdri[1][1][i] = buf[m++];
-////    dnormdri[1][2][i] = buf[m++];
-////    dnormdri[2][0][i] = buf[m++];
-////    dnormdri[2][1][i] = buf[m++];
-////    dnormdri[2][2][i] = buf[m++];
-////    for (l = 0; l < 3; l++){
-////      for (id = 0; id < 3; id++){
-////        for (ip = 0; ip < 3; ip++){
-////	  dnormal[id][ip][l][i] = buf[m++];
-////        }
-////      }
-////    }
-////  }
-////
-//}
-//
-
-/* ---------------------------------------------------------------------- */
-
 void PairDRIP::compute(int eflag, int vflag)
 {
 
@@ -452,7 +359,6 @@ void PairDRIP::compute(int eflag, int vflag)
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
-  int nbi1, nbi2, nbi3;
   double ni[DIM];
   double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM];
   double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM];
@@ -461,9 +367,6 @@ void PairDRIP::compute(int eflag, int vflag)
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
-  // TODO
-  //vflag_global = 1;
-
   double **x = atom->x;
   double **f = atom->f;
   int *type = atom->type;
@@ -476,14 +379,8 @@ void PairDRIP::compute(int eflag, int vflag)
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
-
-  // find nearest 3 neighbors of each atom
   find_nearest3neigh();
 
-  //TODO what does this comm do?
-  // communicate the normal vector and its derivatives
-  // comm->forward_comm_pair(this);
-
   // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
@@ -497,7 +394,7 @@ void PairDRIP::compute(int eflag, int vflag)
 
 
     // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
-    calc_normal(i, nbi1, nbi2, nbi3, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
+    calc_normal(i, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
 
     double fi[DIM] = {0., 0., 0.};
 
@@ -507,17 +404,6 @@ void PairDRIP::compute(int eflag, int vflag)
       jtype = map[type[j]];
       jtag = tag[j];
 
-//      // two-body interactions from full neighbor list, skip half of them
-//      if (itag > jtag) {
-//        if ((itag+jtag) % 2 == 0) continue;
-//      } else if (itag < jtag) {
-//        if ((itag+jtag) % 2 == 1) continue;
-//      } else {
-//        if (x[j][2] < ztmp) continue;
-//        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-//        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
-//      }
-
       delx = x[j][0] - xtmp;
       dely = x[j][1] - ytmp;
       delz = x[j][2] - ztmp;
@@ -535,26 +421,12 @@ void PairDRIP::compute(int eflag, int vflag)
 
         double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj);
 
-        double phi_repul = calc_repulsive(i, j, p, rsq, rvec, nbi1, nbi2,
-            nbi3, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
+        double phi_repul = calc_repulsive(i, j, p, rsq, rvec,
+            ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
 
         if (eflag) evdwl = HALF * (phi_repul + phi_attr);
-
-        //if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,fpair,delx,dely,delz);
-
         if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0);
 
-
-//        ev_tally_xyz(int i, int j, int nlocal, int newton_pair,
-//                         double evdwl, double ecoul,
-//                         double fx, double fy, double fz,
-//                         double delx, double dely, double delz)
-
-
-// void ev_tally_xyz_full(int i, double evdwl, double ecoul,
-//                              double fx, double fy, double fz,
-//                              double delx, double dely, double delz)
-
         f[j][0] += fj[0];
         f[j][1] += fj[1];
         f[j][2] += fj[2];
@@ -582,8 +454,6 @@ if (vflag_fdotr)
 
 
 
-
-
 printf("@@@ evflags in compute\n");
 printf("@@@ eflag_either=%d\n", eflag_either);
 printf("@@@ eflag_global=%d\n", eflag_global);
@@ -649,9 +519,9 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
 /* ---------------------------------------------------------------------- */
 double PairDRIP::calc_repulsive(int const i, int const j,
     Param& p, double const rsq, double const * rvec,
-    int const nbi1, int const nbi2, int const nbi3, double const * ni,
-    V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
-    V3 const * dni_drnb3, double * const fi, double * const fj)
+    double const * ni, V3 const * dni_dri, V3 const * dni_drnb1,
+    V3 const * dni_drnb2, V3 const * dni_drnb3,
+    double * const fi, double * const fj)
 {
   double **f = atom->f;
   double **x = atom->x;
@@ -666,7 +536,10 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   double z0 = p.z0;
   double cutoff = p.rcut;
 
-  // nearest 3 neighbors of atom j
+  // nearest 3 neighbors of atoms i and j
+  int nbi1 = nearest3neigh[i][0];
+  int nbi2 = nearest3neigh[i][1];
+  int nbi3 = nearest3neigh[i][2];
   int nbj1 = nearest3neigh[j][0];
   int nbj2 = nearest3neigh[j][1];
   int nbj3 = nearest3neigh[j][2];
@@ -733,12 +606,12 @@ double PairDRIP::calc_repulsive(int const i, int const j,
     fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
     fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
 
-    // derivative of V2 contribute to neighs of atom i
+    // derivative of V2 contribute to nearest 3 neighs of atom i
     fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
     fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
     fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
 
-    // derivative of V2 contribute to neighs of atom j
+    // derivative of V2 contribute to nearest 3 neighs of atom j
     fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k];
     fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k];
     fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k];
@@ -785,7 +658,7 @@ void PairDRIP::find_nearest3neigh()
   int i,j,ii,jj,n,allnum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  int *neighptr;
+  //int *neighptr;
 
   double **x = atom->x;
   int *type = atom->type;
@@ -799,17 +672,10 @@ void PairDRIP::find_nearest3neigh()
   memory->destroy(nearest3neigh);
   memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
 
-  // store all DRIP neighs of owned and ghost atoms
-  // scan full neighbor list of I
-
-  ipage->reset();
-
   for (ii = 0; ii < allnum; ii++) {
     i = ilist[ii];
 
     n = 0;
-    neighptr = ipage->vget();
-
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -878,14 +744,13 @@ void PairDRIP::find_nearest3neigh()
 
 /* ---------------------------------------------------------------------- */
 
-void PairDRIP::calc_normal(int const i, int& k1, int& k2, int& k3,
-    double * const normal, V3 *const dn_dri, V3 *const dn_drk1,
-    V3 *const dn_drk2, V3 *const dn_drk3)
+void PairDRIP::calc_normal(int const i, double * const normal,
+  V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3)
 {
 
-  k1 = nearest3neigh[i][0];
-  k2 = nearest3neigh[i][1];
-  k3 = nearest3neigh[i][2];
+  int k1 = nearest3neigh[i][0];
+  int k2 = nearest3neigh[i][1];
+  int k3 = nearest3neigh[i][2];
 
   // normal does not depend on i, setting to zero
   for (int j = 0; j < DIM; j++) {
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index cfc54080a0..13f3391355 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -40,18 +40,8 @@ class PairDRIP : public Pair {
   void coeff(int, char **);
   double init_one(int, int);
   void init_style();
-//  int pack_forward_comm(int, int *, double *, int, int *);
-//  void unpack_forward_comm(int, int, double *);
 
  protected:
-  double cutmax;                   // max cutoff for all species
-  int me;
-  int maxlocal;                    // size of numneigh, firstneigh arrays
-  int pgsize;                      // size of neighbor page
-  int oneatom;                     // max # of neighbors for one atom
-  MyPage<int> *ipage;              // neighbor list pages
-
-
   struct Param {
     int ielement,jelement;
     double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut;
@@ -65,10 +55,10 @@ class PairDRIP : public Pair {
   int nelements;         // # of unique elements
   int nparams;           // # of stored parameter sets
   int maxparam;          // max # of parameter sets
-  int nmax;              // max # of atoms
+  double cutmax;         // max cutoff for all species
   int ** nearest3neigh;  // nearest 3 neighbors of atoms
 
-  void read_file( char * );
+  void read_file(char * );
   void allocate();
 
   // DRIP specific functions
@@ -77,17 +67,16 @@ class PairDRIP : public Pair {
 
  double calc_repulsive(int const i, int const j,
      Param& p, double const rsq, double const * rvec,
-     int const nbi1, int const nbi2, int const nbi3, double const * ni,
-     V3 const * dni_dri, V3 const * dni_drnb1, V3 const * dni_drnb2,
-     V3 const * dni_drnb3, double * const fi, double * const fj);
+     double const * ni, V3 const * dni_dri,
+     V3 const * dni_drnb1, V3 const * dni_drnb2, V3 const * dni_drnb3,
+     double * const fi, double * const fj);
 
 
   void find_nearest3neigh();
 
 
- void calc_normal(int const i, int& k1, int& k2, int& k3,
-     double * const normal, V3 *const dn_dri, V3 *const dn_drk1,
-     V3 *const dn_drk2, V3 *const dn_drk3);
+ void calc_normal(int const i, double * const normal,
+    V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3);
 
 
 
@@ -122,15 +111,13 @@ void deriv_cross( double const* rk, double const* rl, double const* rm,
     double* const cross, V3 *const dcross_drk,
     V3 *const dcross_drl, V3 *const dcross_drm);
 
-
-
+  // inline functions
   inline double dot(double const* x, double const* y) {
     return x[0] * y[0] + x[1] * y[1] + x[2] * y[2];
   }
 
 
-  inline void mat_dot_vec(V3 const* X, double const* y, double* const z)
-  {
+  inline void mat_dot_vec(V3 const* X, double const* y, double* const z) {
     for (int k = 0; k < 3; k++) {
       z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2];
     }
@@ -161,5 +148,12 @@ E: All pair coeffs are not set
 All pair coefficients must be set in the data file or by the
 pair_coeff command before running a simulation.
 
-*/
+E: No enough neighbors to construct normal
 
+Cannot find three neighbors within cutoff of the target atom.
+Check the configuration.
+
+
+
+
+*/

From 4a4297591e9f48cc7f4910c69891bad0d2546718 Mon Sep 17 00:00:00 2001
From: Trung Nguyen <ndactrung@gmail.com>
Date: Wed, 17 Apr 2019 12:04:31 -0500
Subject: [PATCH 081/311] Did some more cleanups

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

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

From 16bb8a1439fba129139061be0e7ebaf313c21bb5 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 16:58:18 -0500
Subject: [PATCH 082/311] Clean up comments

---
 src/USER-MISC/pair_drip.cpp | 174 ++++++++++++------------------------
 src/USER-MISC/pair_drip.h   |  82 +++++++++--------
 2 files changed, 101 insertions(+), 155 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 39c48eb56a..11721f048e 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -41,49 +41,41 @@ using namespace LAMMPS_NS;
 
 #define MAXLINE 1024
 #define DELTA 4
-#define PGDELTA 1
 #define HALF 0.5
 
 /* ---------------------------------------------------------------------- */
 
 PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 {
-  // initialize element to parameter maps
   single_enable = 0;
-  nelements = 0;
-  elements = NULL;
-  nparams = maxparam = 0;
+  restartinfo = 0;
+
   params = NULL;
+  nearest3neigh = NULL;
+  elements = NULL;
   elem2param = NULL;
   map = NULL;
+  nelements = 0;
   cutmax = 0.0;
-
-//j  nmax = 0;
-//j  maxlocal = 0;
-//j  ipage = NULL;
-//j  pgsize = oneatom = 0;
-
-  nearest3neigh = NULL;
 }
 
 /* ---------------------------------------------------------------------- */
 
 PairDRIP::~PairDRIP()
 {
-//  delete [] ipage;
-
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
+    delete [] map;
   }
 
-  if (elements)
+  if (elements != NULL) {
     for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
+    delete [] elements;
+    elements = NULL;
+  }
   memory->destroy(params);
   memory->destroy(elem2param);
-  if (allocated) delete [] map;
-
   memory->destroy(nearest3neigh);
 }
 
@@ -99,7 +91,6 @@ void PairDRIP::init_style()
     error->all(FLERR,"Pair style drip requires atom attribute molecule");
 
   // need a full neighbor list, including neighbors of ghosts
-
   int irequest = neighbor->request(this,instance_me);
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
@@ -181,7 +172,6 @@ void PairDRIP::coeff(int narg, char **arg)
     }
   }
 
-
   read_file(arg[2]);
 
   int count = 0;
@@ -216,8 +206,8 @@ void PairDRIP::read_file(char *filename)
   int params_per_line = 14;
   char **words = new char*[params_per_line+1];
   memory->sfree(params);
-  params = NULL;
-  nparams = maxparam = 0;
+  int nparams = 0;
+  int maxparam = 0;
 
   // open file on proc 0
 
@@ -326,9 +316,7 @@ void PairDRIP::read_file(char *filename)
     // set max cutoff
     if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut;
 
-
     nparams++;
-    //if(nparams >= pow(atom->ntypes,3)) break;
   }
 
   memory->destroy(elem2param);
@@ -353,18 +341,15 @@ void PairDRIP::read_file(char *filename)
 
 void PairDRIP::compute(int eflag, int vflag)
 {
-
   int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
   tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1,fpair2, r, rsq;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   double ni[DIM];
   double dni_dri[DIM][DIM], dni_drnb1[DIM][DIM];
   double dni_drnb2[DIM][DIM], dni_drnb3[DIM][DIM];
 
-
-  evdwl = 0.0;
   ev_init(eflag,vflag);
 
   double **x = atom->x;
@@ -381,7 +366,6 @@ void PairDRIP::compute(int eflag, int vflag)
 
   find_nearest3neigh();
 
-  // loop over neighbors of my atoms
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     itag = tag[i];
@@ -392,8 +376,7 @@ void PairDRIP::compute(int eflag, int vflag)
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
-
-    // normal and its derivatives w.r.t. atom i and its 3 nearest neighs
+    // normal and its derivatives w.r.t. atom i and its 3 nearest neighbors
     calc_normal(i, ni, dni_dri,dni_drnb1, dni_drnb2, dni_drnb3);
 
     double fi[DIM] = {0., 0., 0.};
@@ -412,7 +395,6 @@ void PairDRIP::compute(int eflag, int vflag)
       Param& p = params[iparam_ij];
       double rcutsq = p.rcutsq;
 
-
       // only include the interation between different layers
       if (rsq < rcutsq && atom->molecule[i] != atom->molecule[j]) {
 
@@ -425,13 +407,14 @@ void PairDRIP::compute(int eflag, int vflag)
             ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
 
         if (eflag) evdwl = HALF * (phi_repul + phi_attr);
+        else evdwl = 0.0;
         if (evflag) ev_tally(i,j,nlocal,newton_pair, evdwl,0.0,0,0,0,0);
 
         f[j][0] += fj[0];
         f[j][1] += fj[1];
         f[j][2] += fj[2];
 
-        // *2 since v_tally has a 0.5 coeff
+        // multiply 2 since v_tally has a 0.5 coeff
         fj[0] *= 2; fj[1] *= 2; fj[2] *= 2;
         if (vflag_atom) v_tally(j, fj, x[j]);
 
@@ -442,7 +425,7 @@ void PairDRIP::compute(int eflag, int vflag)
     f[i][1] += fi[1];
     f[i][2] += fi[2];
 
-    // *2 since v_tally has a 0.5 coeff
+    // multiply 2 since v_tally has a 0.5 coeff
     fi[0] *= 2; fi[1] *= 2; fi[2] *= 2;
     if (vflag_atom) v_tally(i, fi, x[i]);
 
@@ -452,45 +435,15 @@ void PairDRIP::compute(int eflag, int vflag)
 if (vflag_fdotr)
   virial_fdotr_compute();
 
-
-
-printf("@@@ evflags in compute\n");
-printf("@@@ eflag_either=%d\n", eflag_either);
-printf("@@@ eflag_global=%d\n", eflag_global);
-printf("@@@ eflag_atom=%d\n", eflag_atom);
-printf("@@@ vflag_either=%d\n", vflag_either);
-printf("@@@ vflag_global=%d\n", vflag_global);
-printf("@@@ vflag_atom=%d\n", vflag_atom);
-printf("@@@ vflag_fdotr=%d\n", vflag_fdotr);
-
-
-printf("@@@@@@@@@@@@@@@@@@@@@@@ virial\n");
-printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
-printf("@@@@@@@@@@@@@@@@@@@@@@@ virial fdotr\n");
-virial[0]= virial[1]= virial[2]= virial[3]= virial[4]= virial[5]=0.;
-virial_fdotr_compute();
-printf("%f, %f, %f, %f, %f, %f\n", virial[0], virial[1], virial[2], virial[3], virial[4], virial[5]);
-
-printf("@@@@@@@@@@@@@@@@@@@@@@@ virial from atom  virial\n");
-
-  int allnum = list->inum + list->gnum;
-  double v[6] = {0., 0., 0., 0., 0., 0.};
-  for (int kk=0; kk<allnum; kk++) {
-    for (int kkk=0; kkk<6; kkk++) {
-      v[kkk] += vatom[kk][kkk];
-    }
-  }
-printf("%f, %f, %f, %f, %f, %f\n", v[0], v[1], v[2], v[3], v[4], v[5]);
-printf("@@@@@@@@@@@@@@@@@@@@@@@ leave compute\n");
-
-
 }
 
-
-/* ---------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+  Attractive part, i.e. the r^(-6) part
+------------------------------------------------------------------------- */
 
 double PairDRIP::calc_attractive(int const i, int const j, Param& p,
-    double const rsq, double const * rvec, double * const fi, double * const fj)
+    double const rsq, double const * rvec,
+    double * const fi, double * const fj)
 {
   double const z0 = p.z0;
   double const A = p.A;
@@ -515,8 +468,10 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
   return phi;
 }
 
+/* ----------------------------------------------------------------------
+  Repulsive part that depends on transverse distance and dihedral angle
+------------------------------------------------------------------------- */
 
-/* ---------------------------------------------------------------------- */
 double PairDRIP::calc_repulsive(int const i, int const j,
     Param& p, double const rsq, double const * rvec,
     double const * ni, V3 const * dni_dri, V3 const * dni_drnb1,
@@ -526,7 +481,6 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   double **f = atom->f;
   double **x = atom->x;
 
-  // params
   double C0 = p.C0;
   double C2 = p.C2;
   double C4 = p.C4;
@@ -544,8 +498,6 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   int nbj2 = nearest3neigh[j][1];
   int nbj3 = nearest3neigh[j][2];
 
-  double r = sqrt(rsq);
-
   double fnbi1[DIM];
   double fnbi2[DIM];
   double fnbi3[DIM];
@@ -566,9 +518,9 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   V3 drhosqij_drnb2;
   V3 drhosqij_drnb3;
 
+  double r = sqrt(rsq);
 
-  // derivative of rhosq w.r.t coordinates of atoms i, j, and the nearests 3
-  // neighs of i
+  // derivative of rhosq w.r.t. atoms i j and the nearests 3 neighs of i
   get_drhosqij(rvec, ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, drhosqij_dri,
       drhosqij_drj, drhosqij_drnb1, drhosqij_drnb2, drhosqij_drnb3);
 
@@ -588,10 +540,11 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   double dtp;
   double tp = tap(r, cutoff, dtp);
 
-  /* exponential part */
+  // exponential part
   double V1 = exp(-lambda * (r - z0));
   double dV1 = -V1 * lambda;
 
+  // total energy
   double phi = tp * V1 * V2;
 
   for (int k = 0; k < DIM; k++) {
@@ -601,16 +554,15 @@ double PairDRIP::calc_repulsive(int const i, int const j,
     fi[k] += tmp;
     fj[k] -= tmp;
 
-    // the following incldue the transverse decay part tdij and the dihedral part gij
+    // contributions from the transverse decay part tdij and the dihedral part gij
+
     // derivative of V2 contribute to atoms i, j
     fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
     fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
-
     // derivative of V2 contribute to nearest 3 neighs of atom i
     fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
     fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
     fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
-
     // derivative of V2 contribute to nearest 3 neighs of atom j
     fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k];
     fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k];
@@ -627,8 +579,7 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   }
 
   if (vflag_atom) {
-
-    // *2 since v_tally has a 0.5 coeff
+    // multiply since v_tally has a 0.5 coeff
     for (int k = 0; k < DIM; k++) {
       fnbi1[k]*=2;
       fnbi2[k]*=2;
@@ -649,16 +600,13 @@ double PairDRIP::calc_repulsive(int const i, int const j,
 }
 
 
-
 /* ---------------------------------------------------------------------- */
 
 void PairDRIP::find_nearest3neigh()
 {
-
   int i,j,ii,jj,n,allnum,jnum,itype,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
-  //int *neighptr;
 
   double **x = atom->x;
   int *type = atom->type;
@@ -683,12 +631,11 @@ void PairDRIP::find_nearest3neigh()
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
-
     // init nb1 to be the 1st nearest neigh, nb3 the 3rd nearest
     int nb1 = -1;
     int nb2 = -1;
     int nb3 = -1;
-    double nb1_rsq = 1.1e10;
+    double nb1_rsq = 1.0e10 + 1;
     double nb2_rsq = 2.0e10;
     double nb3_rsq = 3.0e10;
 
@@ -741,13 +688,11 @@ void PairDRIP::find_nearest3neigh()
   } // loop over ii
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void PairDRIP::calc_normal(int const i, double * const normal,
   V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3)
 {
-
   int k1 = nearest3neigh[i][0];
   int k2 = nearest3neigh[i][1];
   int k3 = nearest3neigh[i][2];
@@ -764,9 +709,9 @@ void PairDRIP::calc_normal(int const i, double * const normal,
   deriv_cross(x[k1], x[k2], x[k3], normal, dn_drk1, dn_drk2, dn_drk3);
 }
 
-
 /* ---------------------------------------------------------------------- */
-void PairDRIP::get_drhosqij( double const* rij, double const* ni,
+
+void PairDRIP::get_drhosqij(double const* rij, double const* ni,
     V3 const* dni_dri, V3 const* dni_drn1,
     V3 const* dni_drn2, V3 const* dni_drn3,
     double* const drhosq_dri, double* const drhosq_drj,
@@ -795,12 +740,10 @@ void PairDRIP::get_drhosqij( double const* rij, double const* ni,
   }
 }
 
+/* ----------------------------------------------------------------------
+  derivartive of transverse decay function f(rho) w.r.t. rho
+------------------------------------------------------------------------- */
 
-
-/* ---------------------------------------------------------------------- */
-
-
-// derivartive of transverse decay function f(rho) w.r.t rho
 double PairDRIP::td(double C0, double C2, double C4, double delta,
     double const* const rvec, double r,
     const double* const n,
@@ -810,7 +753,8 @@ double PairDRIP::td(double C0, double C2, double C4, double delta,
 
   rho_sq = r * r - n_dot_r * n_dot_r;
 
-  if (rho_sq < 0) {   // in case n is [0, 0, 1] and rho_sq is negative due to numerical error
+  // in case n is [0, 0, 1] and rho_sq is negative due to numerical error
+  if (rho_sq < 0) {
     rho_sq = 0;
   }
 
@@ -822,9 +766,10 @@ double PairDRIP::td(double C0, double C2, double C4, double delta,
   return td;
 }
 
+/* ----------------------------------------------------------------------
+  derivartive of dihedral angle func gij w.r.t rho, and atom positions
+------------------------------------------------------------------------- */
 
-/* ---------------------------------------------------------------------- */
-// derivartive of dihedral angle func gij w.r.t rho, and atom positions
 double PairDRIP::dihedral(
     const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
     double* const d_dri, double* const d_drj,
@@ -935,9 +880,10 @@ double PairDRIP::dihedral(
   return dihe;
 }
 
+/* ----------------------------------------------------------------------
+  compute cos(omega_kijl) and the derivateives
+------------------------------------------------------------------------- */
 
-/* ---------------------------------------------------------------------- */
-// compute cos(omega_kijl) and the derivateives
 double PairDRIP::deriv_cos_omega( double const* rk, double const* ri,
     double const* rj, double const* rl, double* const dcos_drk,
     double* const dcos_dri, double* const dcos_drj, double* const dcos_drl)
@@ -954,10 +900,12 @@ double PairDRIP::deriv_cos_omega( double const* rk, double const* ri,
   double deijl_drl[DIM][DIM];
 
 
-  // ejik and derivatives (Note the dejik_dri ... returned are actually the transpose)
+  // ejik and derivatives
+  // Note the returned dejik_dri ... are actually the transpose
   deriv_cross(ri, rj, rk, ejik, dejik_dri, dejik_drj, dejik_drk);
 
-  // flip sign because deriv_cross computes rij cross rik, here we need rji cross rik
+  // flip sign
+  // deriv_cross computes rij cross rik, here we need rji cross rik
   for (int m = 0; m < DIM; m++) {
     ejik[m] = -ejik[m];
     for (int n = 0; n < DIM; n++) {
@@ -1002,11 +950,8 @@ double PairDRIP::deriv_cos_omega( double const* rk, double const* ri,
   return cos_omega;
 }
 
-
-
-
 /* ---------------------------------------------------------------------- */
-// tap cutoff function
+
 double PairDRIP::tap(double r, double cutoff, double& dtap)
 {
   double t;
@@ -1027,9 +972,8 @@ double PairDRIP::tap(double r, double cutoff, double& dtap)
   return t;
 }
 
-
 /* ---------------------------------------------------------------------- */
-// tap rho
+
 double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
 {
   double roc_sq;
@@ -1047,11 +991,12 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
 }
 
 
-/* ---------------------------------------------------------------------- */
-// Compute the normalized cross product of two vector rkl, rkm, and the
-// derivates w.r.t rk, rl, rm.
-// NOTE, the dcross_drk, dcross_drl, and dcross_drm is actually the transpose
-// of the actual one.
+/* ----------------------------------------------------------------------
+  Compute the normalized cross product of two vector rkl, rkm, and the
+  derivates w.r.t rk, rl, rm.
+  NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
+  transpose.
+------------------------------------------------------------------------- */
 
 void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,
     double* const cross, V3 *const dcross_drk,
@@ -1134,6 +1079,3 @@ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm
   }
 
 }
-
-
-
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 13f3391355..c4a130d226 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -11,6 +11,17 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Mingjian Wen (University of Minnesota)
+   e-mail: wenxx151@umn.edu
+   based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang
+
+   This implements the DRIP model as described in
+   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98,
+   235404 (2018).
+------------------------------------------------------------------------- */
+
+
 #ifdef PAIR_CLASS
 
 PairStyle(drip,PairDRIP)
@@ -46,70 +57,67 @@ class PairDRIP : public Pair {
     int ielement,jelement;
     double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut;
     double rhocutsq, rcutsq;
-    double delta2inv,z06;
   };
   Param *params;         // parameter set for I-J interactions
+  int ** nearest3neigh;  // nearest 3 neighbors of atoms
   char **elements;       // names of unique elements
   int **elem2param;      // mapping from element pairs to parameters
   int *map;              // mapping from atom types to elements
   int nelements;         // # of unique elements
-  int nparams;           // # of stored parameter sets
-  int maxparam;          // max # of parameter sets
   double cutmax;         // max cutoff for all species
-  int ** nearest3neigh;  // nearest 3 neighbors of atoms
 
   void read_file(char * );
   void allocate();
 
   // DRIP specific functions
-  double calc_attractive(int const i, int const j, Param& p,
-      double const rsq, double const * rvec, double * const fi, double * const fj);
+  double calc_attractive(int const, int const, Param&, double const,
+    double const *, double * const, double * const);
 
- double calc_repulsive(int const i, int const j,
-     Param& p, double const rsq, double const * rvec,
-     double const * ni, V3 const * dni_dri,
-     V3 const * dni_drnb1, V3 const * dni_drnb2, V3 const * dni_drnb3,
-     double * const fi, double * const fj);
+ double calc_repulsive(int const , int const ,
+     Param& , double const , double const * ,
+     double const * , V3 const * ,
+     V3 const * , V3 const * , V3 const * ,
+     double * const , double * const );
 
 
   void find_nearest3neigh();
 
 
- void calc_normal(int const i, double * const normal,
-    V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3);
+ void calc_normal(int const , double * const ,
+    V3 *const , V3 *const , V3 *const , V3 *const );
 
 
 
-void get_drhosqij( double const* rij, double const* ni,
-    V3 const* dni_dri, V3 const* dni_drn1,
-    V3 const* dni_drn2, V3 const* dni_drn3,
-    double* const drhosq_dri, double* const drhosq_drj,
-    double* const drhosq_drn1, double* const drhosq_drn2,
-    double* const drhosq_drn3);
+void get_drhosqij( double const* , double const* ,
+    V3 const* , V3 const* ,
+    V3 const* , V3 const* ,
+    double* const , double* const ,
+    double* const , double* const ,
+    double* const );
 
 
-  double td(double C0, double C2, double C4, double delta,
-      double const* const rvec, double r,
-      const double* const n,
-      double& rho_sq, double& dtd);
+  double td(double , double , double , double ,
+      double const* const , double ,
+      const double* const ,
+      double& , double& );
 
   double dihedral(
-      const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
-      double* const d_dri, double* const d_drj,
-      double* const d_drk1, double* const d_drk2, double* const d_drk3,
-      double* const d_drl1, double* const d_drl2, double* const d_drl3);
+      const int , const int , Param& , double const , double& ,
+      double* const , double* const ,
+      double* const , double* const , double* const ,
+      double* const , double* const , double* const );
 
-  double deriv_cos_omega( double const* rk, double const* ri,
-      double const* rj, double const* rl, double* const dcos_drk,
-      double* const dcos_dri, double* const dcos_drj, double* const dcos_drl);
+  double deriv_cos_omega( double const* , double const* ,
+      double const* , double const* , double* const ,
+      double* const , double* const , double* const );
 
-  double tap(double r, double cutoff, double& dtap);
+  double tap(double , double , double& );
 
-  double tap_rho(double rhosq, double cut_rhosq, double& drhosq);
+  double tap_rho(double , double , double& );
 
-void deriv_cross( double const* rk, double const* rl, double const* rm,
-    double* const cross, V3 *const dcross_drk,
-    V3 *const dcross_drl, V3 *const dcross_drm);
+void deriv_cross( double const* , double const* , double const* ,
+    double* const , V3 *const ,
+    V3 *const , V3 *const );
 
   // inline functions
   inline double dot(double const* x, double const* y) {
@@ -123,7 +131,6 @@ void deriv_cross( double const* rk, double const* rl, double const* rm,
     }
   }
 
-
 };
 
 }
@@ -153,7 +160,4 @@ E: No enough neighbors to construct normal
 Cannot find three neighbors within cutoff of the target atom.
 Check the configuration.
 
-
-
-
 */

From f27ed871f9a39333f544bc3c52cb086e2464547b Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 18:11:31 -0500
Subject: [PATCH 083/311] Uncrustify code

---
 src/USER-MISC/pair_drip.cpp | 115 +++++++++++++++++-------------------
 src/USER-MISC/pair_drip.h   |  88 ++++++++++++---------------
 2 files changed, 90 insertions(+), 113 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 11721f048e..e7b20e96a7 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -438,12 +438,11 @@ if (vflag_fdotr)
 }
 
 /* ----------------------------------------------------------------------
-  Attractive part, i.e. the r^(-6) part
+   Attractive part, i.e. the r^(-6) part
 ------------------------------------------------------------------------- */
 
 double PairDRIP::calc_attractive(int const i, int const j, Param& p,
-    double const rsq, double const * rvec,
-    double * const fi, double * const fj)
+    double const rsq, double const *rvec, double *const fi, double *const fj)
 {
   double const z0 = p.z0;
   double const A = p.A;
@@ -458,6 +457,7 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
   double phi = -r6 * tp;
 
   double fpair = -HALF * (r6 * dtp + dr6 * tp);
+
   fi[0] += rvec[0] * fpair / r;
   fi[1] += rvec[1] * fpair / r;
   fi[2] += rvec[2] * fpair / r;
@@ -469,14 +469,13 @@ double PairDRIP::calc_attractive(int const i, int const j, Param& p,
 }
 
 /* ----------------------------------------------------------------------
-  Repulsive part that depends on transverse distance and dihedral angle
+   Repulsive part that depends on transverse distance and dihedral angle
 ------------------------------------------------------------------------- */
 
-double PairDRIP::calc_repulsive(int const i, int const j,
-    Param& p, double const rsq, double const * rvec,
-    double const * ni, V3 const * dni_dri, V3 const * dni_drnb1,
-    V3 const * dni_drnb2, V3 const * dni_drnb3,
-    double * const fi, double * const fj)
+double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
+    double const rsq, double const *rvec, double const *ni,
+    V3 const *dni_dri, V3 const *dni_drnb1, V3 const *dni_drnb2,
+    V3 const *dni_drnb3, double *const fi, double *const fj)
 {
   double **f = atom->f;
   double **x = atom->x;
@@ -548,7 +547,6 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   double phi = tp * V1 * V2;
 
   for (int k = 0; k < DIM; k++) {
-
     // forces due to derivatives of tap and V1
     double tmp = HALF * (dtp * V1 + tp * dV1) * V2 * rvec[k] / r;
     fi[k] += tmp;
@@ -560,13 +558,13 @@ double PairDRIP::calc_repulsive(int const i, int const j,
     fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
     fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
     // derivative of V2 contribute to nearest 3 neighs of atom i
-    fnbi1[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
-    fnbi2[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
-    fnbi3[k] =- HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+    fnbi1[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
+    fnbi2[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
+    fnbi3[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
     // derivative of V2 contribute to nearest 3 neighs of atom j
-    fnbj1[k] =- HALF * tp * V1 * dgij_drl1[k];
-    fnbj2[k] =- HALF * tp * V1 * dgij_drl2[k];
-    fnbj3[k] =- HALF * tp * V1 * dgij_drl3[k];
+    fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k];
+    fnbj2[k] = -HALF * tp * V1 * dgij_drl2[k];
+    fnbj3[k] = -HALF * tp * V1 * dgij_drl3[k];
   }
 
   for (int k = 0; k < DIM; k++) {
@@ -581,12 +579,12 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   if (vflag_atom) {
     // multiply since v_tally has a 0.5 coeff
     for (int k = 0; k < DIM; k++) {
-      fnbi1[k]*=2;
-      fnbi2[k]*=2;
-      fnbi3[k]*=2;
-      fnbj1[k]*=2;
-      fnbj2[k]*=2;
-      fnbj3[k]*=2;
+      fnbi1[k] *= 2;
+      fnbi2[k] *= 2;
+      fnbi3[k] *= 2;
+      fnbj1[k] *= 2;
+      fnbj2[k] *= 2;
+      fnbj3[k] *= 2;
     }
     v_tally(nbi1, fnbi1, x[nbi1]);
     v_tally(nbi2, fnbi2, x[nbi2]);
@@ -599,14 +597,13 @@ double PairDRIP::calc_repulsive(int const i, int const j,
   return phi;
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void PairDRIP::find_nearest3neigh()
 {
-  int i,j,ii,jj,n,allnum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int i, j, ii, jj, n, allnum, jnum, itype, jtype;
+  double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
+  int *ilist, *jlist, *numneigh, **firstneigh;
 
   double **x = atom->x;
   int *type = atom->type;
@@ -646,13 +643,12 @@ void PairDRIP::find_nearest3neigh()
       delx = x[j][0] - xtmp;
       dely = x[j][1] - ytmp;
       delz = x[j][2] - ztmp;
-      rsq = delx*delx + dely*dely + delz*delz;
+      rsq = delx * delx + dely * dely + delz * delz;
 
       int iparam_ij = elem2param[itype][jtype];
       double rcutsq = params[iparam_ij].rcutsq;
 
       if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
-
         // find the 3 nearest neigh
         if (rsq < nb1_rsq) {
           nb3 = nb2;
@@ -678,20 +674,20 @@ void PairDRIP::find_nearest3neigh()
 
     // store neighbors to be used later to compute normal
     if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {
-      error->one(FLERR,"No enough neighbors to construct normal.");
-    } else{
+      error->one(FLERR, "No enough neighbors to construct normal.");
+    }
+    else{
       nearest3neigh[i][0] = nb1;
       nearest3neigh[i][1] = nb2;
       nearest3neigh[i][2] = nb3;
     }
-
   } // loop over ii
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairDRIP::calc_normal(int const i, double * const normal,
-  V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3)
+void PairDRIP::calc_normal(int const i, double *const normal,
+    V3 *const dn_dri, V3 *const dn_drk1, V3 *const dn_drk2, V3 *const dn_drk3)
 {
   int k1 = nearest3neigh[i][0];
   int k2 = nearest3neigh[i][1];
@@ -711,12 +707,10 @@ void PairDRIP::calc_normal(int const i, double * const normal,
 
 /* ---------------------------------------------------------------------- */
 
-void PairDRIP::get_drhosqij(double const* rij, double const* ni,
-    V3 const* dni_dri, V3 const* dni_drn1,
-    V3 const* dni_drn2, V3 const* dni_drn3,
-    double* const drhosq_dri, double* const drhosq_drj,
-    double* const drhosq_drn1, double* const drhosq_drn2,
-    double* const drhosq_drn3)
+void PairDRIP::get_drhosqij(double const *rij, double const *ni,
+    V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3,
+    double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1,
+    double *const drhosq_drn2, double *const drhosq_drn3)
 {
   int k;
   double ni_dot_rij = 0;
@@ -741,12 +735,11 @@ void PairDRIP::get_drhosqij(double const* rij, double const* ni,
 }
 
 /* ----------------------------------------------------------------------
-  derivartive of transverse decay function f(rho) w.r.t. rho
+   derivartive of transverse decay function f(rho) w.r.t. rho
 ------------------------------------------------------------------------- */
 
 double PairDRIP::td(double C0, double C2, double C4, double delta,
-    double const* const rvec, double r,
-    const double* const n,
+    double const *const rvec, double r, const double *const n,
     double& rho_sq, double& dtd)
 {
   double n_dot_r = dot(n, rvec);
@@ -767,14 +760,14 @@ double PairDRIP::td(double C0, double C2, double C4, double delta,
 }
 
 /* ----------------------------------------------------------------------
-  derivartive of dihedral angle func gij w.r.t rho, and atom positions
+   derivartive of dihedral angle func gij w.r.t rho, and atom positions
 ------------------------------------------------------------------------- */
 
-double PairDRIP::dihedral(
-    const int i, const int j, Param& p, double const rhosq, double& d_drhosq,
-    double* const d_dri, double* const d_drj,
-    double* const d_drk1, double* const d_drk2, double* const d_drk3,
-    double* const d_drl1, double* const d_drl2, double* const d_drl3)
+double PairDRIP::dihedral(const int i, const int j, Param& p,
+    double const rhosq, double& d_drhosq,
+    double *const d_dri, double *const d_drj,
+    double *const d_drk1, double *const d_drk2, double *const d_drk3,
+    double *const d_drl1, double *const d_drl2, double *const d_drl3)
 {
   double **x = atom->x;
 
@@ -817,7 +810,7 @@ double PairDRIP::dihedral(
   // cos_omega_kijl and the derivatives w.r.t coordinates
   for (int m = 0; m < 3; m++) {
     for (int n = 0; n < 3; n++) {
-      cos_kl[m][n] = deriv_cos_omega( x[k[m]], x[i], x[j], x[l[n]],
+      cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[n]],
           dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
     }
   }
@@ -881,12 +874,12 @@ double PairDRIP::dihedral(
 }
 
 /* ----------------------------------------------------------------------
-  compute cos(omega_kijl) and the derivateives
+   compute cos(omega_kijl) and the derivateives
 ------------------------------------------------------------------------- */
 
-double PairDRIP::deriv_cos_omega( double const* rk, double const* ri,
-    double const* rj, double const* rl, double* const dcos_drk,
-    double* const dcos_dri, double* const dcos_drj, double* const dcos_drl)
+double PairDRIP::deriv_cos_omega(double const *rk, double const *ri,
+    double const *rj, double const *rl, double *const dcos_drk,
+    double *const dcos_dri, double *const dcos_drj, double *const dcos_drl)
 {
   double ejik[DIM];
   double eijl[DIM];
@@ -990,17 +983,16 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
   return t;
 }
 
-
 /* ----------------------------------------------------------------------
-  Compute the normalized cross product of two vector rkl, rkm, and the
-  derivates w.r.t rk, rl, rm.
-  NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
-  transpose.
+   Compute the normalized cross product of two vector rkl, rkm, and the
+   derivates w.r.t rk, rl, rm.
+   NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
+   transpose.
 ------------------------------------------------------------------------- */
 
-void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm,
-    double* const cross, V3 *const dcross_drk,
-    V3 *const dcross_drl, V3 *const dcross_drm)
+void PairDRIP::deriv_cross(double const *rk, double const *rl,
+    double const *rm, double *const cross,
+    V3 *const dcross_drk, V3 *const dcross_drl, V3 *const dcross_drm)
 {
   double x[DIM];
   double y[DIM];
@@ -1077,5 +1069,4 @@ void PairDRIP::deriv_cross( double const* rk, double const* rl, double const* rm
       dcross_drk[i][j] = -(dcross_drl[i][j] + dcross_drm[i][j]);
     }
   }
-
 }
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index c4a130d226..f31f8f07b8 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -24,7 +24,7 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(drip,PairDRIP)
+PairStyle(drip, PairDRIP)
 
 #else
 
@@ -38,11 +38,11 @@ PairStyle(drip,PairDRIP)
 namespace LAMMPS_NS {
 
 #define DIM 3
-typedef double V3[3];
+typedef double   V3[3];
 
 
 class PairDRIP : public Pair {
- public:
+public:
   PairDRIP(class LAMMPS *);
   virtual ~PairDRIP();
 
@@ -52,87 +52,73 @@ class PairDRIP : public Pair {
   double init_one(int, int);
   void init_style();
 
- protected:
-  struct Param {
-    int ielement,jelement;
-    double C0,C2,C4,C,delta,lambda,A,z0,B,eta,rhocut,rcut;
+protected:
+  struct Param
+  {
+    int    ielement, jelement;
+    double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut;
     double rhocutsq, rcutsq;
   };
   Param *params;         // parameter set for I-J interactions
-  int ** nearest3neigh;  // nearest 3 neighbors of atoms
+  int **nearest3neigh;   // nearest 3 neighbors of atoms
   char **elements;       // names of unique elements
   int **elem2param;      // mapping from element pairs to parameters
   int *map;              // mapping from atom types to elements
   int nelements;         // # of unique elements
   double cutmax;         // max cutoff for all species
 
-  void read_file(char * );
+  void read_file(char *);
   void allocate();
 
   // DRIP specific functions
   double calc_attractive(int const, int const, Param&, double const,
-    double const *, double * const, double * const);
-
- double calc_repulsive(int const , int const ,
-     Param& , double const , double const * ,
-     double const * , V3 const * ,
-     V3 const * , V3 const * , V3 const * ,
-     double * const , double * const );
+      double const *, double *const, double *const);
 
+  double calc_repulsive(int const, int const, Param&, double const,
+      double const *, double const *, V3 const *, V3 const *, V3 const *,
+      V3 const *, double *const, double *const);
 
   void find_nearest3neigh();
 
+  void calc_normal(int const, double *const, V3 *const, V3 *const, V3 *const,
+      V3 *const);
 
- void calc_normal(int const , double * const ,
-    V3 *const , V3 *const , V3 *const , V3 *const );
+  void get_drhosqij(double const *, double const *, V3 const *, V3 const *,
+      V3 const *, V3 const *, double *const, double *const, double *const,
+      double *const, double *const);
 
+  double td(double, double, double, double, double const *const, double,
+      const double *const, double&, double&);
 
+  double dihedral(const int, const int, Param&, double const, double&,
+      double *const, double *const, double *const, double *const, double *const,
+      double *const, double *const, double *const);
 
-void get_drhosqij( double const* , double const* ,
-    V3 const* , V3 const* ,
-    V3 const* , V3 const* ,
-    double* const , double* const ,
-    double* const , double* const ,
-    double* const );
+  double deriv_cos_omega(double const *, double const *, double const *,
+      double const *, double *const, double *const, double *const,
+      double *const);
 
+  double tap(double, double, double&);
 
-  double td(double , double , double , double ,
-      double const* const , double ,
-      const double* const ,
-      double& , double& );
+  double tap_rho(double, double, double&);
 
-  double dihedral(
-      const int , const int , Param& , double const , double& ,
-      double* const , double* const ,
-      double* const , double* const , double* const ,
-      double* const , double* const , double* const );
-
-  double deriv_cos_omega( double const* , double const* ,
-      double const* , double const* , double* const ,
-      double* const , double* const , double* const );
-
-  double tap(double , double , double& );
-
-  double tap_rho(double , double , double& );
-
-void deriv_cross( double const* , double const* , double const* ,
-    double* const , V3 *const ,
-    V3 *const , V3 *const );
+  void deriv_cross(double const *, double const *, double const *,
+      double *const, V3 *const, V3 *const, V3 *const);
 
   // inline functions
-  inline double dot(double const* x, double const* y) {
-    return x[0] * y[0] + x[1] * y[1] + x[2] * y[2];
+  inline double dot(double const *x, double const *y)
+  {
+    return x[0]*y[0]+x[1]*y[1]+x[2]*y[2];
   }
 
-
-  inline void mat_dot_vec(V3 const* X, double const* y, double* const z) {
+  inline void mat_dot_vec(V3 const *X, double const *y, double *const z)
+  {
     for (int k = 0; k < 3; k++) {
-      z[k] = X[k][0] * y[0] + X[k][1] * y[1] + X[k][2] * y[2];
+      z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2];
     }
   }
 
 };
-
 }
 
 #endif

From 4621af4b9d78f7cd7e6dbe40910a596cdfd93379 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 21:34:55 -0500
Subject: [PATCH 084/311] Modify to accept NULL for pair_coeff

---
 src/USER-MISC/pair_drip.cpp | 50 +++++++++++++++++++++++--------------
 1 file changed, 31 insertions(+), 19 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index e7b20e96a7..c79f623a47 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -49,6 +49,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
   restartinfo = 0;
+  manybody_flag = 1;
 
   params = NULL;
   nearest3neigh = NULL;
@@ -106,14 +107,9 @@ void PairDRIP::allocate()
   allocated = 1;
   int n = atom->ntypes;
 
-  // MOVE init of setflag ot other places; se pair_sw
   memory->create(setflag,n+1,n+1,"pair:setflag");
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  map = new int[atom->ntypes+1];
+  map = new int[n+1];
 }
 
 /* ----------------------------------------------------------------------
@@ -135,13 +131,14 @@ void PairDRIP::coeff(int narg, char **arg)
 {
   int i,j,n;
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  if (narg != 3 + atom->ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // insure I,J args are * *
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if NULL
@@ -174,13 +171,20 @@ void PairDRIP::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
+
+  // clear setflag since coeff() called once with I,J = * *
+  n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
   int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        count++;
+      }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
@@ -601,7 +605,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
 
 void PairDRIP::find_nearest3neigh()
 {
-  int i, j, ii, jj, n, allnum, jnum, itype, jtype;
+  int i, j, ii, jj, n, allnum, jnum, itype, jtype, size;
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -614,12 +618,19 @@ void PairDRIP::find_nearest3neigh()
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
 
+  size = allnum;
   memory->destroy(nearest3neigh);
-  memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
+  memory->create(nearest3neigh, size, 3, "pair:nearest3neigh");
 
   for (ii = 0; ii < allnum; ii++) {
     i = ilist[ii];
 
+    // If "NULL" used in pair_coeff, i could be larger than allnum
+    if (i >= size) {
+      size = i+1;
+      memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh");
+    }
+
     n = 0;
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -682,6 +693,7 @@ void PairDRIP::find_nearest3neigh()
       nearest3neigh[i][2] = nb3;
     }
   } // loop over ii
+
 }
 
 /* ---------------------------------------------------------------------- */

From e700ccd4dfea396b24a035c351f045eff820ac6c Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Wed, 17 Apr 2019 22:11:24 -0500
Subject: [PATCH 085/311] Update header

---
 src/USER-MISC/pair_drip.cpp | 5 ++---
 src/USER-MISC/pair_drip.h   | 5 ++---
 2 files changed, 4 insertions(+), 6 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index c79f623a47..df7f39e8cc 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -14,11 +14,10 @@
 /* ----------------------------------------------------------------------
    Contributing author: Mingjian Wen (University of Minnesota)
    e-mail: wenxx151@umn.edu
-   based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang
 
    This implements the DRIP model as described in
-   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98,
-   235404 (2018).
+   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor,
+   Phys. Rev. B, 98, 235404 (2018).
 ------------------------------------------------------------------------- */
 
 #include <cmath>
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index f31f8f07b8..b229f1aced 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -14,11 +14,10 @@
 /* ----------------------------------------------------------------------
    Contributing author: Mingjian Wen (University of Minnesota)
    e-mail: wenxx151@umn.edu
-   based on "pair_style kolmogorov/crespi/full" by Wengen Ouyang
 
    This implements the DRIP model as described in
-   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98,
-   235404 (2018).
+   M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor,
+   Phys. Rev. B, 98, 235404 (2018).
 ------------------------------------------------------------------------- */
 
 

From 941281e9e9aacf009b471783823afd83a0afb74d Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Thu, 18 Apr 2019 10:11:00 -0500
Subject: [PATCH 086/311] fixed isnan error

---
 src/USER-MISC/pair_e3b.cpp | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 167fe7b59e..938b19b50f 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -528,8 +528,9 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
   }
   repeatFlag=true;
 
-  if (!isnan(ea) || !isnan(eb) || !isnan(ec) || !isnan(e2) || bondL!=0.0 ||
-      !isnan(k3) || !isnan(k2) || rs!=0.0 || rc3!=0.0 || rc2!=0.0 )
+  if (!std::isnan(ea) || !std::isnan(eb) || !std::isnan(ec) ||
+      !std::isnan(e2) || !std::isnan(k3) || !std::isnan(k2) ||
+      bondL!=0.0 || rs!=0.0 || rc3!=0.0 || rc2!=0.0 )
     error->all(FLERR,"Preset keyword will overwrite another keyword setting");
 
   double econv,lconv;
@@ -658,17 +659,17 @@ void PairE3B::checkInputs(const double &bondL) {
     error->all(FLERR,"Rc3 keyword missing");
   if (bondL==0.0)
     error->all(FLERR,"bondL keyword missing");
-  if (isnan(ea))
+  if (std::isnan(ea))
     error->all(FLERR,"Ea keyword missing");
-  if (isnan(eb))
+  if (std::isnan(eb))
     error->all(FLERR,"Eb keyword missing");
-  if (isnan(ec))
+  if (std::isnan(ec))
     error->all(FLERR,"Ec keyword missing");
-  if (isnan(k3))
+  if (std::isnan(k3))
     error->all(FLERR,"K3 keyword missing");
-  if (isnan(e2))
+  if (std::isnan(e2))
     error->all(FLERR,"E2 keyword missing");
-  if (isnan(k2))
+  if (std::isnan(k2))
     error->all(FLERR,"K2 keyword missing");
 
   //now test that values are within acceptable ranges

From dec1ad19b50a326c5c0cb4a84335df887ad93e3b Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Fri, 19 Apr 2019 10:33:51 -0500
Subject: [PATCH 087/311] added e3b.jpg

---
 doc/src/Eqs/e3b.jpg | Bin 0 -> 28534 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 doc/src/Eqs/e3b.jpg

diff --git a/doc/src/Eqs/e3b.jpg b/doc/src/Eqs/e3b.jpg
new file mode 100644
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From d3c5d7e4232c3c82e1d3b930543e2fcbcfa99dad Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Fri, 19 Apr 2019 13:56:26 -0500
Subject: [PATCH 088/311] Add documentation

---
 doc/src/Eqs/pair_drip.jpg | Bin 0 -> 63713 bytes
 doc/src/Eqs/pair_drip.tex |  15 ++++
 doc/src/pair_drip.txt     | 139 ++++++++++++++++++++++++++++++++++++++
 doc/src/pairs.txt         |   1 +
 src/USER-MISC/README      |   1 +
 5 files changed, 156 insertions(+)
 create mode 100644 doc/src/Eqs/pair_drip.jpg
 create mode 100644 doc/src/Eqs/pair_drip.tex
 create mode 100644 doc/src/pair_drip.txt

diff --git a/doc/src/Eqs/pair_drip.jpg b/doc/src/Eqs/pair_drip.jpg
new file mode 100644
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diff --git a/doc/src/Eqs/pair_drip.tex b/doc/src/Eqs/pair_drip.tex
new file mode 100644
index 0000000000..3b7a3ea991
--- /dev/null
+++ b/doc/src/Eqs/pair_drip.tex
@@ -0,0 +1,15 @@
+\documentclass[12pt]{article}
+\usepackage{amsmath}
+\usepackage{bm}
+
+\begin{document}
+
+\begin{eqnarray*}
+E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} (\phi_{ij} + \phi_{ji}) \\
+\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+  g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\
+\end{eqnarray*}  
+
+
+
+                        
+\end{document}
\ No newline at end of file
diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt
new file mode 100644
index 0000000000..fada61a329
--- /dev/null
+++ b/doc/src/pair_drip.txt
@@ -0,0 +1,139 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Commands_all.html)
+
+:line
+
+pair_style drip command :h3
+
+[Syntax:]
+
+pair_style hybrid/overlay drip \[styles ...\] :pre
+
+styles = other styles to be overlayed with drip (optional) :ul
+
+[Examples:]
+
+pair_style hybrid/overlay drip
+pair_coeff * * none
+pair_coeff * * drip  C.drip  C :pre
+
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C
+pair_coeff * * rebo  CH.airebo  C :pre
+
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C NULL
+pair_coeff * * rebo  CH.airebo  C H :pre
+
+
+[Description:]
+
+Style {drip} computes the interlayer interactions of layered materials using
+the dihedral-angle-corrected registry-dependent (DRIP) potential as described
+in "(Wen)"_#Wen1, which is based on the "(Kolmogorov)"_#Kolmogorov1 potential
+and provides an improvded prediction for forces.
+The total potential energy of a system is
+
+:c,image(Eqs/pair_drip.jpg)
+
+where the {r^-6} term models the attractive London dispersion,
+the exponential term is designed to capture the registry effect due to
+overlapping {pi} bonds, and {fc} is a cutoff function.
+
+
+This potential (DRIP) only provides the interlayer interactions between
+graphene layers. So, to perform a realistic simulation, it should be used in
+combination with an intralayer potential such as "REBO"_pair_airebo.html and
+"Tersoff"_pair_tersoff.html.
+To keep the intralayer interactions unaffected, we should avoid applying DRIP
+to contribute energy to intralayer interactions. This can be achieved by
+assigning different molecular IDs to atoms in different layers, and DRIP is
+implemented such that only atoms with different molecular ID can interact with
+each other. For this purpose, "atom style"_atom_style.html "molecular" or
+"full" has to be used.
+
+On the other way around, "REBO"_pair_airebo.html ("Tersoff"_pair_tersoff.html
+or any other potential used to provide the intralayer interactions) should not
+interfere with the interlayer interactions described by DRIP. This is typically
+automatically achieved using the commands provided in the {Examples} section
+above, since the cutoff distance for carbon-carbon interaction in the intralayer
+potentials (e.g. 2 Angstrom for "REBO"_pair_airebo.html) is much smaller than
+the equilibrium layer distance of graphene layers (about 3.4 Angstrom).
+If you want, you can enforce this by assigning different atom types to atoms in
+different layers, and apply an intralayer potential to one atom type.
+See "pair_hybrid"_pair_hybrid.html for details.
+
+:line
+
+The "pair_coeff"_pair_coeff.html command for DRIP takes {4+N} arguments, where
+{N} is the number of LAMMPS atom types. The fist three arguments must be fixed
+to be {* * drip}, the fourth argument is the path to the DRIP parameter file,
+and the remaining N arguments specifying the mapping between element in the
+parameter file and atom types. For example, if your LAMMPS simulation has 3 atom
+types and you want all of them to be C, you would use the following pair_coeff
+command:
+
+pair_coeff * * drip  C.drip  C C C :pre
+
+If a mapping value is specified as NULL, the mapping is not performed. This
+could be useful when DRIP is used to model part of the system where other
+element exists. Suppose you have a hydrocarbon system, with C of atom type 1
+and H of atom type 2, you can use the following command to inform DRIP not to
+model H atoms:
+
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C NULL
+pair_coeff * * rebo  CH.airebo  C H :pre
+
+NOTE: The parameter file developed in "(Wen)"_#Wen1 is provided with LAMMPS (see
+the "potentials" directory).
+
+
+
+:line
+
+[Mixing, shift, table, tail correction, and restart info]:
+
+This pair style does not support the pair_modify mix, shift, table,
+and tail options.
+
+This pair style does not write their information to binary restart files, since
+it is stored in potential files. Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+
+[Restrictions:]
+
+This pair style is part of the USER-MISC package. It is only enabled if LAMMPS
+was built with that package.  See the "Build package"_Build_package.html doc
+page for more info.
+
+This pair potential requires the "newton"_newton.html setting to be "on" for
+pair interactions.
+
+
+The {C.drip} parameter file provided with LAMMPS (see the "potentials"
+directory) is parameterized for metal "units"_units.html. You can use the DRIP
+potential with any LAMMPS units, but you would need to create your own cutstom
+parameter file with coefficients listed in the appropriate units, if your
+simulation doesn't use "metal" units.
+
+
+[Related commands:]
+
+"pair_style lebedeva_z"_pair_lebedeva_z.html,
+"pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
+"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
+"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
+
+
+:line
+
+:link(Wen1)
+[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018)
+
+:link(Kolmogorov1)
+[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
+
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 30dcc8fd4b..fc9ad974bc 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -31,6 +31,7 @@ Pair Styles :h1
    pair_dipole
    pair_dpd
    pair_dpd_fdt
+   pair_drip
    pair_dsmc
    pair_eam
    pair_edip
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 9adc817986..a9d8f8a4a7 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -70,6 +70,7 @@ pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
 pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
 pair_style coul/shield, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18
 pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
+pair_style drip, Mingjian Wen, University of Minnesota, wenxx151 at umn.edu, 17 Apr 19
 pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
 pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17
 pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11

From ba7882c1ff82a0da4722595334cadd6afb11c5c9 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Fri, 19 Apr 2019 14:17:57 -0500
Subject: [PATCH 089/311] Add parameter file and example

---
 examples/USER/misc/drip/C.drip                |    15 +
 examples/USER/misc/drip/CH.airebo             | 37595 ++++++++++++++++
 examples/USER/misc/drip/README.txt            |     6 +
 examples/USER/misc/drip/data.C                |   416 +
 examples/USER/misc/drip/data.CH               |   562 +
 examples/USER/misc/drip/in.CH_drip            |    30 +
 examples/USER/misc/drip/in.C_drip             |    29 +
 .../misc/drip/log.19Apr2019.g++.in.CH_drip    |   109 +
 .../misc/drip/log.19Apr2019.g++.in.C_drip     |   108 +
 potentials/C.drip                             |    15 +
 10 files changed, 38885 insertions(+)
 create mode 100644 examples/USER/misc/drip/C.drip
 create mode 100644 examples/USER/misc/drip/CH.airebo
 create mode 100644 examples/USER/misc/drip/README.txt
 create mode 100644 examples/USER/misc/drip/data.C
 create mode 100644 examples/USER/misc/drip/data.CH
 create mode 100644 examples/USER/misc/drip/in.CH_drip
 create mode 100644 examples/USER/misc/drip/in.C_drip
 create mode 100644 examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
 create mode 100644 examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
 create mode 100644 potentials/C.drip

diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip
new file mode 100644
index 0000000000..43d5ca4208
--- /dev/null
+++ b/examples/USER/misc/drip/C.drip
@@ -0,0 +1,15 @@
+# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu
+#
+# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP)
+# potential for multilayer graphene structures.
+#
+# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
+
+
+#        C0           C2          C4          C         delta     lambda     A         z0       B        eta   rho_cut r_cut
+C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0
+
+
+# C0, C2, C4, C, A, and B in [eV]
+# delta, z0, eta, rho_cut, and r_cut in [Angstrom]
+# lambda in [1/Angstrom]
diff --git a/examples/USER/misc/drip/CH.airebo b/examples/USER/misc/drip/CH.airebo
new file mode 100644
index 0000000000..c89077194f
--- /dev/null
+++ b/examples/USER/misc/drip/CH.airebo
@@ -0,0 +1,37595 @@
+# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
+# AIREBO Brenner/Stuart potential
+# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, 
+# "A reactive potential for hydrocarbons with intermolecular interactions", 
+# J. Chem. Phys. 112 (2000) 6472-6486.
+
+1.7	     rcmin_CC 
+1.3	     rcmin_CH 
+1.1	     rcmin_HH 
+2.0	     rcmax_CC 
+1.8	     rcmax_CH 
+1.7	     rcmax_HH 
+2.0	     rcmaxp_CC 
+1.6	     rcmaxp_CH 
+1.7	     rcmaxp_HH 
+0.1	     smin 
+2.0	     Nmin 
+3.0	     Nmax 
+3.2	     NCmin 
+3.7	     NCmax 
+0.3134602960832605     Q_CC 
+0.3407757282257080     Q_CH 
+0.370     Q_HH 
+4.746539060659529    alpha_CC 
+4.102549828548784    alpha_CH 
+3.536                alpha_HH 
+10953.54416216992    A_CC 
+149.940987228812    A_CH 
+31.6731    A_HH 
+12388.79197798375    BIJc_CC1 
+17.56740646508968    BIJc_CC2 
+30.71493208065162    BIJc_CC3 
+32.35518665873256    BIJc_CH1 
+0.0	     BIJc_CH2 
+0.0	     BIJc_CH3 
+28.2297      BIJc_HH1 
+0.0	     BIJc_HH2 
+0.0	     BIJc_HH3 
+4.720452312717397    Beta_CC1 
+1.433213249951261    Beta_CC2 
+1.382691250599169    Beta_CC3 
+1.434458059249837    Beta_CH1 
+0.0	     Beta_CH2 
+0.0	     Beta_CH3 
+1.708        Beta_HH1 
+1.0 	     Beta_HH2 
+1.0	     Beta_HH3 
+0.0	     rho_CC 
+1.09	     rho_CH 
+0.7415887    rho_HH 
+3.4	     rcLJmin_CC 
+3.025	     rcLJmin_CH 
+2.65	     rcLJmin_HH 
+3.816370964  rcLJmax_CC 
+3.395447696  rcLJmax_CH 
+2.974524428  rcLJmax_HH 
+0.77	     bLJmin_CC 
+0.75	     bLJmin_CH 
+0.32	     bLJmin_HH 
+0.81	     bLJmax_CC 
+0.9	     bLJmax_CH 
+0.42	     bLJmax_HH
+0.002843732471143 epsilon_CC
+0.002064935027177 epsilon_CH
+0.001499422575693 epsilon_HH
+3.4	     sigma_CC 
+3.025	     sigma_CH 
+2.65	     sigma_HH 
+0.3078851086 epsilonT_CCCC      
+0.1786600912 epsilonT_CCCH             
+0.1249753356 epsilonT_HCCH 
+
+# gC1 and gC2
+
+5
+-1.0  
+-0.6666666667 
+-0.5 
+-0.3333333333  
+1.0
+
+        0.2816950000
+        1.0627430000
+        2.1363075000
+        2.5334145000
+        1.5544035000
+        0.3862485000
+        0.2827390000
+        1.0718770000
+        2.1681365000
+        2.5885710000
+        1.6019100000
+        0.4025160000
+        0.6900250000
+        5.4601600000
+       23.0108000000
+       54.9086400000
+       68.6124000000
+       34.7051520000
+        0.2718560918
+        0.4892740137
+       -0.4328177539
+       -0.5616817383
+        1.2708702246
+       -0.0375008379
+
+        0.2816950000
+        1.0627430000
+        2.1363075000
+        2.5334145000
+        1.5544035000
+        0.3862485000
+        0.2827390000
+        1.0718770000
+        2.1681365000
+        2.5885710000
+        1.6019100000
+        0.4025160000
+        0.6900250000
+        5.4601600000
+       23.0108000000
+       54.9086400000
+       68.6124000000
+       34.7051520000
+        0.3754514434
+        1.4072691309
+        2.2551320117
+        2.0288747461
+        1.4269207324
+        0.5063519355
+
+# gH
+
+4
+-1.0
+-0.8333333333 
+-0.5 
+1.0
+
+      270.4568000026
+     1549.6358000143
+     3781.7719000316
+     4582.1544000348
+     2721.4308000191
+      630.6336000042
+       16.9534406250
+      -21.0823875000
+     -102.4683000000
+     -210.6432299999
+     -229.8471299999
+      -94.9946400000
+       19.0650249321
+        2.0177562840
+       -2.5664219198
+        3.2913322346
+       -2.6535615062
+        0.8376699753
+
+# pCC
+
+4
+0.0
+4.0 
+0.0
+4.0
+
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       -0.0986400000
+        0.0657600000
+        0.0000000000
+        0.0000000000
+        0.0657600000
+       -0.0438400000
+       -0.0025000000
+        0.0060000000
+       -0.0045000000
+        0.0010000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.2339100000
+       -0.6402960000
+        0.4802220000
+       -0.1067160000
+       -0.1559400000
+        0.4268640000
+       -0.3201480000
+        0.0711440000
+        0.4650000000
+       -0.5985000000
+        0.2493750000
+       -0.0332500000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       -1.9074060000
+        2.4787080000
+       -1.0327950000
+        0.1377060000
+        1.2716040000
+       -1.6524720000
+        0.6885300000
+       -0.0918040000
+       -1.2900000000
+        1.1610000000
+       -0.3386250000
+        0.0322500000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        3.8700000000
+       -3.4830000000
+        1.0158750000
+       -0.0967500000
+       -2.5800000000
+        2.3220000000
+       -0.6772500000
+        0.0645000000
+       -0.1380150000
+        0.0000000000
+        0.5932650000
+       -0.3955100000
+        0.3312360000
+        0.0000000000
+       -1.5027480000
+        1.0018320000
+       -0.2484270000
+        0.0000000000
+        1.1270610000
+       -0.7513740000
+        0.0552060000
+        0.0000000000
+       -0.2504580000
+        0.1669720000
+       -0.3654800000
+        1.0205280000
+       -0.7653960000
+        0.1700880000
+        1.0582800000
+       -2.9471040000
+        2.2103280000
+       -0.4911840000
+       -0.7937100000
+        2.2103280000
+       -1.6577460000
+        0.3683880000
+        0.1763800000
+       -0.4911840000
+        0.3683880000
+       -0.0818640000
+        0.6832080000
+       -0.9109440000
+        0.3795600000
+       -0.0506080000
+       -2.0496240000
+        2.7328320000
+       -1.1386800000
+        0.1518240000
+        1.5372180000
+       -2.0496240000
+        0.8540100000
+       -0.1138680000
+       -0.3416040000
+        0.4554720000
+       -0.1897800000
+        0.0253040000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.7452810000
+        0.0000000000
+       -2.4934230000
+        1.6622820000
+       -0.9937080000
+        0.0000000000
+        3.3245640000
+       -2.2163760000
+        0.4140450000
+        0.0000000000
+       -1.3852350000
+        0.9234900000
+       -0.0552060000
+        0.0000000000
+        0.1846980000
+       -0.1231320000
+        0.3434400000
+       -1.0303200000
+        0.7727400000
+       -0.1717200000
+       -0.4579200000
+        1.3737600000
+       -1.0303200000
+        0.2289600000
+        0.1908000000
+       -0.5724000000
+        0.4293000000
+       -0.0954000000
+       -0.0254400000
+        0.0763200000
+       -0.0572400000
+        0.0127200000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+
+# pCH
+
+4
+0.0 
+4.0 
+0.0 
+4.0
+
+        0.0000000000
+        0.0000000000
+        0.6280110000
+       -0.4186740000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0300000000
+        0.0000000000
+       -3.1001400000
+        2.0667600000
+       -0.0200000000
+        0.0000000000
+        2.0667600000
+       -1.3778400000
+       -1.1595980000
+        3.2854440000
+       -2.4640830000
+        0.5475740000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.4966950000
+       -3.6001800000
+        2.7001350000
+       -0.6000300000
+       -0.3311300000
+        2.4001200000
+       -1.8000900000
+        0.4000200000
+       -6.7698340000
+        8.6212080000
+       -3.5921700000
+        0.4789560000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+       44.5208070000
+      -58.1453640000
+       24.2272350000
+       -3.2302980000
+      -29.6805380000
+       38.7635760000
+      -16.1514900000
+        2.1535320000
+       24.3142400000
+      -21.8828160000
+        6.3824880000
+       -0.6078560000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+      -72.9427200000
+       65.6484480000
+      -19.1474640000
+        1.8235680000
+       48.6284800000
+      -43.7656320000
+       12.7649760000
+       -1.2157120000
+       -0.6502100000
+        0.0000000000
+       -1.0558290000
+        0.7038860000
+        1.5845040000
+        0.0000000000
+        1.5611040000
+       -1.0407360000
+       -1.1883780000
+        0.0000000000
+       -1.1708280000
+        0.7805520000
+        0.2640840000
+        0.0000000000
+        0.2601840000
+       -0.1734560000
+        9.9867120000
+      -26.3732760000
+       19.7799570000
+       -4.3955460000
+      -26.3537880000
+       68.3007840000
+      -51.2255880000
+       11.3834640000
+       19.7653410000
+      -51.2255880000
+       38.4191910000
+       -8.5375980000
+       -4.3922980000
+       11.3834640000
+       -8.5375980000
+        1.8972440000
+      -32.2817400000
+       43.0423200000
+      -17.9343000000
+        2.3912400000
+       96.8452200000
+     -129.1269600000
+       53.8029000000
+       -7.1737200000
+      -72.6339150000
+       96.8452200000
+      -40.3521750000
+        5.3802900000
+       16.1408700000
+      -21.5211600000
+        8.9671500000
+       -1.1956200000
+        0.0000000000
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+       -5.3172460000
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+       40.2945870000
+      -26.8630580000
+        6.6795480000
+        0.0000000000
+      -52.4957760000
+       34.9971840000
+       -2.7831450000
+        0.0000000000
+       21.8732400000
+      -14.5821600000
+        0.3710860000
+        0.0000000000
+       -2.9164320000
+        1.9442880000
+      -32.4571320000
+       97.3713960000
+      -73.0285470000
+       16.2285660000
+       43.2761760000
+     -129.8285280000
+       97.3713960000
+      -21.6380880000
+      -18.0317400000
+       54.0952200000
+      -40.5714150000
+        9.0158700000
+        2.4042320000
+       -7.2126960000
+        5.4095220000
+       -1.2021160000
+        0.0000000000
+        0.0000000000
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+        0.0000000000
+       24.6068000000
+        0.0000000000
+      -73.8204000000
+       49.2136000000
+      -22.1461200000
+        0.0000000000
+       66.4383600000
+      -44.2922400000
+        6.4592850000
+        0.0000000000
+      -19.3778550000
+       12.9185700000
+       -0.6151700000
+        0.0000000000
+        1.8455100000
+       -1.2303400000
+        0.0000000000
+        0.0000000000
+        0.0000000000
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+        0.0000000000
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+        0.0000000000
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+        0.0000000000
+        0.0000000000
+        0.0000000000
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+        0.0000000000
+        0.0000000000
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+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+        0.0000000000
+
+# piCC
+
+6
+0.0 
+4.0 
+0.0 
+4.0 
+0.0 
+9.0
+
+       0.0000000000000000
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+      -0.1859428215000000
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+      -0.4518419517000000
+       0.1004093226000000
+       0.1239618810000000
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+      -0.6124212575999999
+       0.4139086932000001
+      -0.0717987096000001
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+      -0.2759391288000001
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+      -1.3634422110000000
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+       0.9089614740000000
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diff --git a/examples/USER/misc/drip/README.txt b/examples/USER/misc/drip/README.txt
new file mode 100644
index 0000000000..26a8e3dd00
--- /dev/null
+++ b/examples/USER/misc/drip/README.txt
@@ -0,0 +1,6 @@
+in.C_drip:
+   Use DRIP and REBO to relax a bilayer graphene.
+
+in.CH_drip:
+   Use DRIP and REBO to relax a bilayer graphene with additional hydrogen atoms
+   on top of it.
diff --git a/examples/USER/misc/drip/data.C b/examples/USER/misc/drip/data.C
new file mode 100644
index 0000000000..18ff6af645
--- /dev/null
+++ b/examples/USER/misc/drip/data.C
@@ -0,0 +1,416 @@
+LAMMPS data file
+
+400 atoms
+1 atom types
+
+0.0 2.465000000000000e+01 xlo xhi
+0.0 2.134752620328641e+01 ylo yhi
+0.0 3.000000000000000e+01 zlo zhi
+1.232500000000000e+01 0.000000000000000e+00 0.000000000000000e+00 xy xz yz
+
+Masses
+
+1 12.011
+
+Atoms # molecular
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diff --git a/examples/USER/misc/drip/data.CH b/examples/USER/misc/drip/data.CH
new file mode 100644
index 0000000000..17e9f4e18f
--- /dev/null
+++ b/examples/USER/misc/drip/data.CH
@@ -0,0 +1,562 @@
+LAMMPS data file
+
+545 atoms
+2 atom types
+
+0.0 2.465000000000000e+01 xlo xhi
+0.0 2.134752620328641e+01 ylo yhi
+0.0 3.000000000000000e+01 zlo zhi
+1.232500000000000e+01 0.000000000000000e+00 0.000000000000000e+00 xy xz yz
+
+Masses
+
+1 12.011
+2 1.0
+
+Atoms # molecular
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+541  2 2  2.341750000000000e+01  9.250594688090777e+00  2.000000000000000e+01
+542  2 2  2.465000000000000e+01  9.962178894866991e+00  2.000000000000000e+01
+543  2 2  2.588250000000000e+01  9.250594688090777e+00  2.000000000000000e+01
+544  2 2  8.627500000000000e+00  9.250594688090777e+00  2.000000000000000e+01
+545  2 2  3.574249999999999e+01  2.063594199651019e+01  2.000000000000000e+01
diff --git a/examples/USER/misc/drip/in.CH_drip b/examples/USER/misc/drip/in.CH_drip
new file mode 100644
index 0000000000..e7acd98bab
--- /dev/null
+++ b/examples/USER/misc/drip/in.CH_drip
@@ -0,0 +1,30 @@
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.CH
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
+pair_coeff * * rebo  CH.airebo  C H     # species 1 is C and species 2 is H
+
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+
diff --git a/examples/USER/misc/drip/in.C_drip b/examples/USER/misc/drip/in.C_drip
new file mode 100644
index 0000000000..5c277300ab
--- /dev/null
+++ b/examples/USER/misc/drip/in.C_drip
@@ -0,0 +1,29 @@
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.C
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C
+pair_coeff * * rebo  CH.airebo  C
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+
diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
new file mode 100644
index 0000000000..e1dccf1c2b
--- /dev/null
+++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
@@ -0,0 +1,109 @@
+LAMMPS (29 Mar 2019)
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.CH
+  triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  545 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000135899 secs
+  read_data CPU = 0.00296116 secs
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
+Reading potential file C.drip with DATE: 2019-04-19
+pair_coeff * * rebo  CH.airebo  C H     # species 1 is C and species 2 is H
+Reading potential file CH.airebo with DATE: 2011-10-25
+
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 4 1
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair drip, perpetual, skip from (2)
+      attributes: full, newton on, ghost
+      pair build: skip/ghost
+      stencil: none
+      bin: none
+  (2) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+       0            0   -2883.1071            0   -2883.1071    366130.38    2779.5956 
+      10            0   -3229.1892            0   -3229.1892   -19780.166    2779.5956 
+      20            0   -3268.3574            0   -3268.3574   -15169.468    2779.5956 
+      30            0    -3270.013            0    -3270.013   -19827.419    2779.5956 
+      40            0   -3270.1341            0   -3270.1341   -20652.573    2779.5956 
+      50            0   -3270.2612            0   -3270.2612   -22644.203    2779.5956 
+      57            0   -3270.2821            0   -3270.2821    -23259.55    2779.5956 
+Loop time of 2.88099 on 1 procs for 57 steps with 545 atoms
+
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+        -2883.10712045     -3270.28053776     -3270.28206154
+  Force two-norm initial, final = 114.766 0.235923
+  Force max component initial, final = 12.0195 0.0426664
+  Final line search alpha, max atom move = 1 0.0426664
+  Iterations, force evaluations = 57 101
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.8692     | 2.8692     | 2.8692     |   0.0 | 99.59
+Bond    | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0014327  | 0.0014327  | 0.0014327  |   0.0 |  0.05
+Output  | 0.0069089  | 0.0069089  | 0.0069089  |   0.0 |  0.24
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.003388   |            |       |  0.12
+
+Nlocal:    545 ave 545 max 545 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    2346 ave 2346 max 2346 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  180462 ave 180462 max 180462 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 180462
+Ave neighs/atom = 331.123
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
new file mode 100644
index 0000000000..ac078d4a8c
--- /dev/null
+++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
@@ -0,0 +1,108 @@
+LAMMPS (29 Mar 2019)
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.C
+  triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  400 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000100136 secs
+  read_data CPU = 0.00110912 secs
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C
+Reading potential file C.drip with DATE: 2019-04-19
+pair_coeff * * rebo  CH.airebo  C
+Reading potential file CH.airebo with DATE: 2011-10-25
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 6 4 1
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair drip, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair rebo, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+       0            0   -2941.0549            0   -2941.0549   -52204.715    2052.0534 
+      10            0   -2966.9787            0   -2966.9787    -29717.01    2052.0534 
+      20            0   -2967.0695            0   -2967.0695   -29614.636    2052.0534 
+      30            0   -2967.0859            0   -2967.0859   -29867.385    2052.0534 
+      40            0   -2967.0888            0   -2967.0888   -29997.486    2052.0534 
+      50            0   -2967.0896            0   -2967.0896   -30072.387    2052.0534 
+      51            0   -2967.0896            0   -2967.0896   -30076.548    2052.0534 
+Loop time of 2.8619 on 1 procs for 51 steps with 400 atoms
+
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+        -2941.05486168     -2967.08958346     -2967.08962043
+  Force two-norm initial, final = 35.5666 0.0471918
+  Force max component initial, final = 6.23617 0.0050012
+  Final line search alpha, max atom move = 1 0.0050012
+  Iterations, force evaluations = 51 101
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.8529     | 2.8529     | 2.8529     |   0.0 | 99.69
+Bond    | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0010927  | 0.0010927  | 0.0010927  |   0.0 |  0.04
+Output  | 0.0053217  | 0.0053217  | 0.0053217  |   0.0 |  0.19
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.002526   |            |       |  0.09
+
+Nlocal:    400 ave 400 max 400 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1716 ave 1716 max 1716 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  180462 ave 180462 max 180462 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 180462
+Ave neighs/atom = 451.155
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:02
diff --git a/potentials/C.drip b/potentials/C.drip
new file mode 100644
index 0000000000..43d5ca4208
--- /dev/null
+++ b/potentials/C.drip
@@ -0,0 +1,15 @@
+# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu
+#
+# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP)
+# potential for multilayer graphene structures.
+#
+# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
+
+
+#        C0           C2          C4          C         delta     lambda     A         z0       B        eta   rho_cut r_cut
+C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0
+
+
+# C0, C2, C4, C, A, and B in [eV]
+# delta, z0, eta, rho_cut, and r_cut in [Angstrom]
+# lambda in [1/Angstrom]

From c6d0f7ca8779b6430c6a223c058018240c57b3d8 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Fri, 19 Apr 2019 14:27:03 -0500
Subject: [PATCH 090/311] Update equations

---
 doc/src/Eqs/pair_drip.jpg | Bin 63713 -> 58904 bytes
 doc/src/Eqs/pair_drip.tex |   3 +--
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/doc/src/Eqs/pair_drip.jpg b/doc/src/Eqs/pair_drip.jpg
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diff --git a/doc/src/Eqs/pair_drip.tex b/doc/src/Eqs/pair_drip.tex
index 3b7a3ea991..079a2cdf84 100644
--- a/doc/src/Eqs/pair_drip.tex
+++ b/doc/src/Eqs/pair_drip.tex
@@ -5,8 +5,7 @@
 \begin{document}
 
 \begin{eqnarray*}
-E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} (\phi_{ij} + \phi_{ji}) \\
-\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+  g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\
+E &=& \frac{1}{2} \sum_{i} \sum_{j\notin\text{layer}\,i} \phi_{ij} \\\phi_{ij} &=& f_\text{c}(x_r) \left[ e^{-\lambda(r_{ij} - z_0 )} \left[C+f(\rho_{ij})+  g(\rho_{ij}, \{\alpha_{ij}^{(m)}\}) \right]- A\left (\frac{z_0}{r_{ij}} \right)^6 \right] \\
 \end{eqnarray*}  
 
 

From a243be2dc9c25e7fc175d899b2f2d796e9cb7bd6 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sun, 21 Apr 2019 22:10:03 -0600
Subject: [PATCH 091/311] Added bare-bones yarray algorithm, 2x speedup

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

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

From cb6b4981277f4199e2d63402305329cef0425516 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 22 Apr 2019 14:43:01 -0600
Subject: [PATCH 092/311] Commit JT 042219 - change ntot -> nlocal

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

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

From 4c19eab64ca88c9a7edeccd724c7a0cf8f39dc40 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Tue, 23 Apr 2019 14:39:47 -0500
Subject: [PATCH 093/311] Bugfix no 3 nearest neighbors for ghost atoms near
 boundary

---
 potentials/C.drip           | 10 ++++++---
 src/USER-MISC/pair_drip.cpp | 44 +++++++++++++++++++++++++++++--------
 src/USER-MISC/pair_drip.h   |  4 ++--
 3 files changed, 44 insertions(+), 14 deletions(-)

diff --git a/potentials/C.drip b/potentials/C.drip
index 43d5ca4208..435efe40a9 100644
--- a/potentials/C.drip
+++ b/potentials/C.drip
@@ -6,10 +6,14 @@
 # Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
 
 
-#        C0           C2          C4          C         delta     lambda     A         z0       B        eta   rho_cut r_cut
-C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0
+#        C0           C2          C4          C         delta     lambda     A        z0       B         eta  rho_cut r_cut normal_cut
+C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0  3.7
 
 
 # C0, C2, C4, C, A, and B in [eV]
-# delta, z0, eta, rho_cut, and r_cut in [Angstrom]
+# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom]
 # lambda in [1/Angstrom]
+#
+# normal_cut is a parameter not present in the Wen paper, but specific to the
+# LAMMPS implementation, which is used to find the 3 nearest neighbors of an
+# atom to construct the normal.
diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index df7f39e8cc..338891c77a 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -197,6 +197,14 @@ double PairDRIP::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
+  int itype = map[i];
+  int jtype = map[j];
+  int iparam_ij = elem2param[itype][jtype];
+  Param& p = params[iparam_ij];
+
+  // max cutoff is the main cutoff plus the normal cutoff such that
+  double cutmax = p.rcut + p.ncut;
+
   return cutmax;
 }
 
@@ -206,7 +214,7 @@ double PairDRIP::init_one(int i, int j)
 
 void PairDRIP::read_file(char *filename)
 {
-  int params_per_line = 14;
+  int params_per_line = 15;
   char **words = new char*[params_per_line+1];
   memory->sfree(params);
   int nparams = 0;
@@ -311,13 +319,12 @@ void PairDRIP::read_file(char *filename)
     params[nparams].eta      = atof(words[11]);
     params[nparams].rhocut   = atof(words[12]);
     params[nparams].rcut     = atof(words[13]);
+    params[nparams].ncut     = atof(words[14]);
 
     // convenient precomputations
     params[nparams].rhocutsq = params[nparams].rhocut * params[nparams].rhocut;
     params[nparams].rcutsq   = params[nparams].rcut * params[nparams].rcut;
-
-    // set max cutoff
-    if(params[nparams].rcut > cutmax) cutmax = params[nparams].rcut;
+    params[nparams].ncutsq   = params[nparams].ncut * params[nparams].ncut;
 
     nparams++;
   }
@@ -371,6 +378,9 @@ void PairDRIP::compute(int eflag, int vflag)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
+    if (nearest3neigh[i][0] == -1) {
+      continue;
+    }
     itag = tag[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
@@ -387,6 +397,9 @@ void PairDRIP::compute(int eflag, int vflag)
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       j &= NEIGHMASK;
+      if (nearest3neigh[j][0] == -1) {
+        continue;
+      }
       jtype = map[type[j]];
       jtag = tag[j];
 
@@ -604,7 +617,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
 
 void PairDRIP::find_nearest3neigh()
 {
-  int i, j, ii, jj, n, allnum, jnum, itype, jtype, size;
+  int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size;
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -613,6 +626,7 @@ void PairDRIP::find_nearest3neigh()
 
 
   allnum = list->inum + list->gnum;
+  inum = list->inum;
   ilist = list->ilist;
   numneigh = list->numneigh;
   firstneigh = list->firstneigh;
@@ -647,6 +661,7 @@ void PairDRIP::find_nearest3neigh()
     double nb3_rsq = 3.0e10;
 
     for (jj = 0; jj < jnum; jj++) {
+
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
@@ -656,9 +671,9 @@ void PairDRIP::find_nearest3neigh()
       rsq = delx * delx + dely * dely + delz * delz;
 
       int iparam_ij = elem2param[itype][jtype];
-      double rcutsq = params[iparam_ij].rcutsq;
+      double ncutsq = params[iparam_ij].ncutsq;
 
-      if (rsq < rcutsq && atom->molecule[i] == atom->molecule[j]) {
+      if (rsq < ncutsq && atom->molecule[i] == atom->molecule[j]) {
         // find the 3 nearest neigh
         if (rsq < nb1_rsq) {
           nb3 = nb2;
@@ -683,8 +698,19 @@ void PairDRIP::find_nearest3neigh()
     }  // loop over jj
 
     // store neighbors to be used later to compute normal
-    if (nb1_rsq >= 1.0e10 || nb2_rsq >= 1.0e10 || nb3_rsq >= 1.0e10) {
-      error->one(FLERR, "No enough neighbors to construct normal.");
+    if (nb3_rsq >= 1.0e10) {
+      if (i<inum) {
+        error->one(FLERR, "No enough neighbors to construct normal.");
+      } else {
+        // This only happens for ghost atoms that are near the boundary of the
+        // domain (i.e. r > r_cut + n_cut). These ghost atoms will not be
+        // the i j atoms in the compute function, but only neighbors of j atoms.
+        // It is allowed not to have three neighbors for these atoms, since
+        // their normals are not needed.
+        nearest3neigh[i][0] = -1;
+        nearest3neigh[i][1] = -1;
+        nearest3neigh[i][2] = -1;
+      }
     }
     else{
       nearest3neigh[i][0] = nb1;
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index b229f1aced..3035d88ad8 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -55,8 +55,8 @@ protected:
   struct Param
   {
     int    ielement, jelement;
-    double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut;
-    double rhocutsq, rcutsq;
+    double C0, C2, C4, C, delta, lambda, A, z0, B, eta, rhocut, rcut, ncut;
+    double rhocutsq, rcutsq, ncutsq;
   };
   Param *params;         // parameter set for I-J interactions
   int **nearest3neigh;   // nearest 3 neighbors of atoms

From f548e2717ef6f752c24f0edaff00d4338e2b539a Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Wed, 24 Apr 2019 17:31:44 -0500
Subject: [PATCH 094/311] add new false positives

---
 doc/utils/sphinx-config/false_positives.txt | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a845673715..b81a1b8720 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -405,6 +405,7 @@ configfile
 configurational
 conformational
 Contrib
+cooperativity
 coord
 Coord
 CoordN
@@ -2002,6 +2003,7 @@ ortho
 orthonormal
 orthorhombic
 ot
+Otype
 Ouldridge
 outfile
 outmost
@@ -2098,6 +2100,7 @@ picograms
 picosecond
 picoseconds
 pid
+Pieniazek
 Pieter
 pimd
 Pisarev
@@ -2466,6 +2469,7 @@ Shardlow
 shawn
 Shen
 Shenderova
+Shi
 Shiga
 Shinoda
 shockvel
@@ -2629,6 +2633,7 @@ Tadmor
 Tafipolsky
 tagID
 tagint
+Tainter
 Tait
 taitwater
 Tajkhorshid

From 47d4aa68036cb8904a6a63a66dbd215f3ed6ff9e Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Wed, 24 Apr 2019 17:35:17 -0500
Subject: [PATCH 095/311] add new false positives

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index b81a1b8720..a254738864 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1131,6 +1131,7 @@ incrementing
 indenter
 indenters
 indianred
+indices
 inertiax
 inertiay
 inertiaz

From 888243607882c3f3cae08ab5dc461d1c4df582bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 17:49:35 -0400
Subject: [PATCH 096/311] add e3b styles to legacy documentation build

---
 doc/src/lammps.book | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index e97ef4b994..cbe0bbb68e 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -475,6 +475,7 @@ compute_pair.html
 compute_pair_local.html
 compute_pe.html
 compute_pe_atom.html
+compute_pe_e3b.html
 compute_plasticity_atom.html
 compute_pressure.html
 compute_pressure_cylinder.html
@@ -572,6 +573,7 @@ pair_dipole.html
 pair_dpd.html
 pair_dpd_fdt.html
 pair_dsmc.html
+pair_e3b.html
 pair_eam.html
 pair_edip.html
 pair_eff.html

From 80af0281d18470913c61564becbd0824c7303c21 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 17:54:27 -0400
Subject: [PATCH 097/311] replace non-ASCII characters

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

diff --git a/doc/src/Howto_bioFF.txt b/doc/src/Howto_bioFF.txt
index b6995920ae..d238e4024f 100644
--- a/doc/src/Howto_bioFF.txt
+++ b/doc/src/Howto_bioFF.txt
@@ -56,7 +56,7 @@ COMPASS is a general force field for atomistic simulation of common
 organic molecules, inorganic small molecules, and polymers which was
 developed using ab initio and empirical parameterization techniques.
 See the "Tools"_Tools.html doc page for the msi2lmp tool for creating
-LAMMPS template input and data files from BIOVIA’s Materials Studio
+LAMMPS template input and data files from BIOVIA's Materials Studio
 files.  Please note that the msi2lmp tool is very old and largely
 unmaintained, so it does not support all features of Materials Studio
 provided force field files, especially additions during the last decade.
@@ -129,7 +129,7 @@ Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
 Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
 
 :link(howto-Sun)
-[(Sun)] Sun, J. Phys. Chem. B, 102, 7338–7364 (1998).
+[(Sun)] Sun, J. Phys. Chem. B, 102, 7338-7364 (1998).
 
 :link(howto-Mayo)
 [(Mayo)] Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909

From a9388e86e39511fdb3a8b1395677ac28f6f8a560 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 18:00:27 -0400
Subject: [PATCH 098/311] add one more false positive

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a254738864..041337786c 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -651,6 +651,7 @@ Eacn
 eam
 eangle
 eatom
+Eb
 Eba
 ebond
 ebook

From 21d0a16b6f6ffbbdbf561f02224639fc250fa0c7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 18:06:09 -0400
Subject: [PATCH 099/311] minor tweak

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

diff --git a/doc/src/Howto_diffusion.txt b/doc/src/Howto_diffusion.txt
index 6c920c9bc3..6b6eaf72ec 100644
--- a/doc/src/Howto_diffusion.txt
+++ b/doc/src/Howto_diffusion.txt
@@ -29,3 +29,5 @@ diffusion coefficient.  The instantaneous VACF values can be
 accumulated in a vector via the "fix vector"_fix_vector.html command,
 and time integrated via the "variable trap"_variable.html function,
 and thus extract D.
+
+:line

From 5df8a42e24d7ba32a26015a3a624f08f6e973a45 Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Thu, 25 Apr 2019 17:49:38 -0500
Subject: [PATCH 100/311] dont set manybody_flag

---
 src/USER-MISC/pair_e3b.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 938b19b50f..5e60ac956b 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -48,7 +48,6 @@ PairE3B::PairE3B(LAMMPS *lmp) : Pair(lmp),pairPerAtom(10)
   single_enable = 0;
   restartinfo = 0;
   one_coeff = 1;
-  manybody_flag = 1;
 
   allocatedE3B = false;
   pairO  = NULL;

From 795cdf456fc11f1becadd58f4e0f16dd8b9ed499 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 19:02:35 -0400
Subject: [PATCH 101/311] simplify example and skip the system generation step,
 so it gives consistent results in serial and parallel

---
 examples/USER/e3b/README                      |    8 +-
 examples/USER/e3b/e3b_box.data                | 1973 +++++++++++++++++
 .../USER/e3b/{in.lammps => in.e3b-tip4p2005}  |   40 +-
 .../e3b/log.29Mar2019.e3b-tip4p2005.g++.1     |  332 +++
 .../e3b/log.29Mar2019.e3b-tip4p2005.g++.4     |  332 +++
 examples/USER/e3b/tip4p2005.mol               |   61 -
 6 files changed, 2649 insertions(+), 97 deletions(-)
 create mode 100644 examples/USER/e3b/e3b_box.data
 rename examples/USER/e3b/{in.lammps => in.e3b-tip4p2005} (73%)
 create mode 100644 examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1
 create mode 100644 examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4
 delete mode 100644 examples/USER/e3b/tip4p2005.mol

diff --git a/examples/USER/e3b/README b/examples/USER/e3b/README
index 7f13c60386..9dd4c284d6 100644
--- a/examples/USER/e3b/README
+++ b/examples/USER/e3b/README
@@ -1,10 +1,6 @@
 The input script in.lammps simulates bulk water using the 2015 E3B potential.
-It can be modified to use the 2011 E3B potential by
-   1) using a tip4p molecule file instead of tip4p2005.mol
-   2) changing the qdist parameter for lj/cut/tip4p/long in the pair_style
-   hybrid/overlay command
-   3) using the 2011 "preset" command in the e3b pair_coeff command
+
 This script also demonstrates the use of compute pe/e3b to calculate the
 potential energy contribution of the e3b pair style. These potential energy
 contributions can be found in the output file e3b.txt. See the LAMMPS
-documentation for more details.
\ No newline at end of file
+documentation for more details.
diff --git a/examples/USER/e3b/e3b_box.data b/examples/USER/e3b/e3b_box.data
new file mode 100644
index 0000000000..a8e586d101
--- /dev/null
+++ b/examples/USER/e3b/e3b_box.data
@@ -0,0 +1,1973 @@
+LAMMPS data file via write_data, version 29 Mar 2019, timestep = 39
+
+648 atoms
+2 atom types
+432 bonds
+1 bond types
+216 angles
+1 angle types
+
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+-9.3223199999999995e+00 9.3223199999999995e+00 ylo yhi
+-9.3223199999999995e+00 9.3223199999999995e+00 zlo zhi
+
+Masses
+
+1 15.9994
+2 1.008
+
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diff --git a/examples/USER/e3b/in.lammps b/examples/USER/e3b/in.e3b-tip4p2005
similarity index 73%
rename from examples/USER/e3b/in.lammps
rename to examples/USER/e3b/in.e3b-tip4p2005
index 3960c9ad5e..64b82046a6 100644
--- a/examples/USER/e3b/in.lammps
+++ b/examples/USER/e3b/in.e3b-tip4p2005
@@ -2,7 +2,6 @@
 #to simulate bulk E3B3 water model
 
 #####################################################################
-clear
 
 variable	samp_rate 	equal 10
 variable	thermo_rate 	equal 10
@@ -27,20 +26,11 @@ boundary 	p p p
 
 #############################################################################
 #setup box
-
-lattice	  	sc ${Wlat}
-region		simbox block -$L $L -$L $L -$L $L units lattice
+read_data       e3b_box.data
 
 #############################################################################
 #set up potential
 
-create_box	2 simbox bond/types 1 angle/types 1 extra/bond/per/atom 2 &
-		extra/special/per/atom 2 extra/angle/per/atom 1
-
-molecule 	h2o tip4p2005.mol
-mass            1 15.9994 #oxygen
-mass            2 1.008   #hydrogen
-
 pair_style 	hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
 pair_modify 	table 0 table/disp 0 shift yes
 
@@ -53,9 +43,9 @@ pair_coeff 	* * lj/cut/tip4p/long 0.0 0.0
 pair_coeff	1 1 lj/cut/tip4p/long 0.1852 3.1589
 pair_coeff	* * e3b preset 2015
 
-#intramolecular bond/angle coeffs very stiff for minimization
-bond_coeff	1 100000 0.9572
-angle_coeff	1 100000 104.52
+#potential coeffs aren't too important since will be rigid anyways
+bond_coeff	1 554.13 0.9572
+angle_coeff	1 45.769 104.52
 
 #############################################################################
 #setup for run
@@ -69,25 +59,15 @@ neighbor	2.0 bin
 neigh_modify	every 1 delay 3 check yes
 
 #############################################################################
-#make atoms and rough minimze
-create_atoms	0 box mol h2o 15856
 
 #dump positions only in first batch run
-dump 		7 all custom ${samp_rate} dump.lammpstrj id x y z
-dump_modify	7 sort id
-
-min_style 	cg
-minimize	1.0e-4 1.0e-4 10000 100000
-
-#potential coeffs aren't too important since will be rigid anyways
-bond_coeff	1 554.13 0.9572
-angle_coeff	1 45.769 104.52
-
+#dump 		7 all custom ${samp_rate} dump.lammpstrj id x y z
+#dump_modify	7 sort id
 
 #############################################################################
 #initialize velocity and rigid constraint
 
-fix 		rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2 mol h2o
+fix 		rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
 velocity 	all create ${myT} 15856 dist gaussian rot yes mom yes
 
 #scale velocity
@@ -107,9 +87,9 @@ run 		${equil}
 #############################################################################
 #run at NVT
 
-dump 		1 all custom ${samp_rate} dump.lammpstrj id x y z type
-dump_modify	1 sort id
+#dump 		1 all custom ${samp_rate} dump.lammpstrj id x y z type
+#dump_modify	1 sort id
 
 run 		${run}
 
-write_restart 	lammps.restart
+# write_restart 	lammps.restart
diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1 b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1
new file mode 100644
index 0000000000..71803f3581
--- /dev/null
+++ b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.1
@@ -0,0 +1,332 @@
+LAMMPS (29 Mar 2019)
+#LAMMPS input file
+#to simulate bulk E3B3 water model
+
+#####################################################################
+
+variable	samp_rate 	equal 10
+variable	thermo_rate 	equal 10
+variable	Wlat		equal 3.10744  #for water density 0.997g/mL
+variable        L		equal 3  #(L*2)^3 = Nmolec, L=3 -> N=216
+
+variable	equil		equal 100
+variable	run		equal 100
+
+variable	ts		equal 2.0
+variable	Tdamp		equal 100*${ts}
+variable	Tdamp		equal 100*2
+variable 	Pdamp		equal 1000*${ts}
+variable 	Pdamp		equal 1000*2
+variable	myT		equal 298.0
+variable	myP		equal 1.0
+
+units 		real
+atom_style	full
+
+dimension 	3
+
+boundary 	p p p
+
+#############################################################################
+#setup box
+read_data       e3b_box.data
+  orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  reading velocities ...
+  648 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+  special bonds CPU = 0.000257254 secs
+  read_data CPU = 0.00286555 secs
+
+#############################################################################
+#set up potential
+
+pair_style 	hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
+pair_modify 	table 0 table/disp 0 shift yes
+
+bond_style  	harmonic
+angle_style 	harmonic
+
+kspace_style 	pppm/tip4p 1.0e-6
+
+pair_coeff 	* * lj/cut/tip4p/long 0.0 0.0
+pair_coeff	1 1 lj/cut/tip4p/long 0.1852 3.1589
+pair_coeff	* * e3b preset 2015
+
+#potential coeffs aren't too important since will be rigid anyways
+bond_coeff	1 554.13 0.9572
+angle_coeff	1 45.769 104.52
+
+#############################################################################
+#setup for run
+thermo 		${thermo_rate}
+thermo 		10
+thermo_style 	custom step vol temp epair pe etotal press density
+
+timestep 	${ts}
+timestep 	2
+run_style 	verlet
+
+neighbor	2.0 bin
+neigh_modify	every 1 delay 3 check yes
+
+#############################################################################
+
+#dump positions only in first batch run
+#dump 		7 all custom ${samp_rate} dump.lammpstrj id x y z
+#dump_modify	7 sort id
+
+#############################################################################
+#initialize velocity and rigid constraint
+
+fix 		rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  216 = # of frozen angles
+  find clusters CPU = 0.000185728 secs
+velocity 	all create ${myT} 15856 dist gaussian rot yes mom yes
+velocity 	all create 298 15856 dist gaussian rot yes mom yes
+
+#scale velocity
+run		0
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 91125 46656
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+       0    6481.2982          298   -512.62432   -512.62432   -129.77504    14088.322   0.99697602 
+Loop time of 1.19209e-06 on 1 procs for 0 steps with 648 atoms
+
+251.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.192e-06  |            |       |100.00
+
+Nlocal:    648 ave 648 max 648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    5943 ave 5943 max 5943 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    18984 ave 18984 max 18984 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18984
+Ave neighs/atom = 29.2963
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+velocity	all scale ${myT}
+velocity	all scale 298
+
+compute    	e3b all pe/e3b
+fix		e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] 		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+fix		e3b all ave/time 1 1 10 c_e3b c_e3b[*] 		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+
+#############################################################################
+#equilibrate bulk water at NVT
+
+fix 		1 all nvt temp ${myT} ${myT} ${Tdamp}
+fix 		1 all nvt temp 298 ${myT} ${Tdamp}
+fix 		1 all nvt temp 298 298 ${Tdamp}
+fix 		1 all nvt temp 298 298 200
+run 		${equil}
+run 		100
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 91125 46656
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+       0    6481.2982          298   -512.33264   -512.33264   -129.48336    14091.383   0.99697602 
+      10    6481.2982    905.58028   -1442.0378   -1442.0378   -278.61245   -798.38952   0.99697602 
+      20    6481.2982    816.39844   -1363.5999   -1363.5999   -314.74903    3023.9064   0.99697602 
+      30    6481.2982     783.3897   -1370.6594   -1370.6594   -364.21587    7095.4765   0.99697602 
+      40    6481.2982    793.12519   -1425.8404   -1425.8404   -406.88933     7030.242   0.99697602 
+      50    6481.2982    810.90264   -1495.4822   -1495.4822   -453.69195    6944.2325   0.99697602 
+      60    6481.2982    766.64937   -1491.2317   -1491.2317   -506.29493    9062.0151   0.99697602 
+      70    6481.2982    761.77292   -1538.7368   -1538.7368   -560.06492    7693.2197   0.99697602 
+      80    6481.2982    730.44938   -1554.1818   -1554.1818   -615.75215    7345.9601   0.99697602 
+      90    6481.2982    695.46244   -1563.9869   -1563.9869   -670.50605    7809.0685   0.99697602 
+     100    6481.2982     691.5674   -1613.2754   -1613.2754   -724.79866     7143.062   0.99697602 
+Loop time of 1.94577 on 1 procs for 100 steps with 648 atoms
+
+Performance: 8.881 ns/day, 2.702 hours/ns, 51.393 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.91572    | 0.91572    | 0.91572    |   0.0 | 47.06
+Bond    | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 |   0.0 |  0.00
+Kspace  | 0.92654    | 0.92654    | 0.92654    |   0.0 | 47.62
+Neigh   | 0.087331   | 0.087331   | 0.087331   |   0.0 |  4.49
+Comm    | 0.0054724  | 0.0054724  | 0.0054724  |   0.0 |  0.28
+Output  | 0.0003047  | 0.0003047  | 0.0003047  |   0.0 |  0.02
+Modify  | 0.0093319  | 0.0093319  | 0.0093319  |   0.0 |  0.48
+Other   |            | 0.001007   |            |       |  0.05
+
+Nlocal:    648 ave 648 max 648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    5911 ave 5911 max 5911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19136 ave 19136 max 19136 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19136
+Ave neighs/atom = 29.5309
+Ave special neighs/atom = 2
+Neighbor list builds = 15
+Dangerous builds = 0
+
+#############################################################################
+#run at NVT
+
+#dump 		1 all custom ${samp_rate} dump.lammpstrj id x y z type
+#dump_modify	1 sort id
+
+run 		${run}
+run 		100
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 91125 46656
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.88 | 16.88 | 16.88 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+     100    6481.2982     691.5674   -1613.2754   -1613.2754   -724.79866    7131.3961   0.99697602 
+     110    6481.2982    668.27004   -1635.5867   -1635.5867   -777.04068    6965.8705   0.99697602 
+     120    6481.2982    646.18686   -1659.5025   -1659.5025   -829.32738    6196.7432   0.99697602 
+     130    6481.2982     650.7802   -1716.9557   -1716.9557   -880.87943    5626.5466   0.99697602 
+     140    6481.2982      586.262   -1681.8052   -1681.8052   -928.61728     6103.747   0.99697602 
+     150    6481.2982    615.88299   -1767.8614   -1767.8614   -976.61859     3897.648   0.99697602 
+     160    6481.2982    585.23516   -1773.2038   -1773.2038   -1021.3352    4821.7742   0.99697602 
+     170    6481.2982    558.77885   -1782.2817   -1782.2817   -1064.4022    5092.7248   0.99697602 
+     180    6481.2982    564.01576   -1830.0301   -1830.0301   -1105.4226    4316.1636   0.99697602 
+     190    6481.2982    526.53776   -1821.3122   -1821.3122   -1144.8538    4529.5062   0.99697602 
+     200    6481.2982    537.81273   -1873.6662   -1873.6662   -1182.7226     4244.313   0.99697602 
+Loop time of 1.9157 on 1 procs for 100 steps with 648 atoms
+
+Performance: 9.020 ns/day, 2.661 hours/ns, 52.200 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.90464    | 0.90464    | 0.90464    |   0.0 | 47.22
+Bond    | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
+Kspace  | 0.92769    | 0.92769    | 0.92769    |   0.0 | 48.43
+Neigh   | 0.067551   | 0.067551   | 0.067551   |   0.0 |  3.53
+Comm    | 0.0051386  | 0.0051386  | 0.0051386  |   0.0 |  0.27
+Output  | 0.00029993 | 0.00029993 | 0.00029993 |   0.0 |  0.02
+Modify  | 0.0092504  | 0.0092504  | 0.0092504  |   0.0 |  0.48
+Other   |            | 0.001062   |            |       |  0.06
+
+Nlocal:    648 ave 648 max 648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    5901 ave 5901 max 5901 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    18971 ave 18971 max 18971 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18971
+Ave neighs/atom = 29.2762
+Ave special neighs/atom = 2
+Neighbor list builds = 12
+Dangerous builds = 0
+
+# write_restart 	lammps.restart
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4 b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4
new file mode 100644
index 0000000000..b61ffa5a8f
--- /dev/null
+++ b/examples/USER/e3b/log.29Mar2019.e3b-tip4p2005.g++.4
@@ -0,0 +1,332 @@
+LAMMPS (29 Mar 2019)
+#LAMMPS input file
+#to simulate bulk E3B3 water model
+
+#####################################################################
+
+variable	samp_rate 	equal 10
+variable	thermo_rate 	equal 10
+variable	Wlat		equal 3.10744  #for water density 0.997g/mL
+variable        L		equal 3  #(L*2)^3 = Nmolec, L=3 -> N=216
+
+variable	equil		equal 100
+variable	run		equal 100
+
+variable	ts		equal 2.0
+variable	Tdamp		equal 100*${ts}
+variable	Tdamp		equal 100*2
+variable 	Pdamp		equal 1000*${ts}
+variable 	Pdamp		equal 1000*2
+variable	myT		equal 298.0
+variable	myP		equal 1.0
+
+units 		real
+atom_style	full
+
+dimension 	3
+
+boundary 	p p p
+
+#############################################################################
+#setup box
+read_data       e3b_box.data
+  orthogonal box = (-9.32232 -9.32232 -9.32232) to (9.32232 9.32232 9.32232)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  reading velocities ...
+  648 velocities
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+  2 = max # of 1-2 neighbors
+  1 = max # of 1-3 neighbors
+  1 = max # of 1-4 neighbors
+  2 = max # of special neighbors
+  special bonds CPU = 0.00029397 secs
+  read_data CPU = 0.00397325 secs
+
+#############################################################################
+#set up potential
+
+pair_style 	hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.1546 8.5
+pair_modify 	table 0 table/disp 0 shift yes
+
+bond_style  	harmonic
+angle_style 	harmonic
+
+kspace_style 	pppm/tip4p 1.0e-6
+
+pair_coeff 	* * lj/cut/tip4p/long 0.0 0.0
+pair_coeff	1 1 lj/cut/tip4p/long 0.1852 3.1589
+pair_coeff	* * e3b preset 2015
+
+#potential coeffs aren't too important since will be rigid anyways
+bond_coeff	1 554.13 0.9572
+angle_coeff	1 45.769 104.52
+
+#############################################################################
+#setup for run
+thermo 		${thermo_rate}
+thermo 		10
+thermo_style 	custom step vol temp epair pe etotal press density
+
+timestep 	${ts}
+timestep 	2
+run_style 	verlet
+
+neighbor	2.0 bin
+neigh_modify	every 1 delay 3 check yes
+
+#############################################################################
+
+#dump positions only in first batch run
+#dump 		7 all custom ${samp_rate} dump.lammpstrj id x y z
+#dump_modify	7 sort id
+
+#############################################################################
+#initialize velocity and rigid constraint
+
+fix 		rigid all shake 1.0e-8 100 0 b 1 a 1 t 1 2
+  0 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  216 = # of frozen angles
+  find clusters CPU = 0.000289917 secs
+velocity 	all create ${myT} 15856 dist gaussian rot yes mom yes
+velocity 	all create 298 15856 dist gaussian rot yes mom yes
+
+#scale velocity
+run		0
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 32805 11664
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+       0    6481.2982          298   -512.62432   -512.62432   -129.77504    14088.322   0.99697602 
+Loop time of 3.30806e-05 on 4 procs for 0 steps with 648 atoms
+
+77.1% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.308e-05  |            |       |100.00
+
+Nlocal:    162 ave 168 max 157 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:    3738 ave 3743 max 3732 min
+Histogram: 1 0 1 0 0 0 0 0 0 2
+Neighs:    4746 ave 5380 max 4318 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 18984
+Ave neighs/atom = 29.2963
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+velocity	all scale ${myT}
+velocity	all scale 298
+
+compute    	e3b all pe/e3b
+fix		e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] 		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+fix		e3b all ave/time 1 1 10 c_e3b c_e3b[*] 		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+
+#############################################################################
+#equilibrate bulk water at NVT
+
+fix 		1 all nvt temp ${myT} ${myT} ${Tdamp}
+fix 		1 all nvt temp 298 ${myT} ${Tdamp}
+fix 		1 all nvt temp 298 298 ${Tdamp}
+fix 		1 all nvt temp 298 298 200
+run 		${equil}
+run 		100
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 32805 11664
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+       0    6481.2982          298   -512.33264   -512.33264   -129.48336    14091.383   0.99697602 
+      10    6481.2982    905.58028   -1442.0378   -1442.0378   -278.61245   -798.38952   0.99697602 
+      20    6481.2982    816.39844   -1363.5999   -1363.5999   -314.74903    3023.9064   0.99697602 
+      30    6481.2982     783.3897   -1370.6594   -1370.6594   -364.21587    7095.4765   0.99697602 
+      40    6481.2982    793.12519   -1425.8404   -1425.8404   -406.88933     7030.242   0.99697602 
+      50    6481.2982    810.90264   -1495.4822   -1495.4822   -453.69195    6944.2325   0.99697602 
+      60    6481.2982    766.64937   -1491.2317   -1491.2317   -506.29493    9062.0151   0.99697602 
+      70    6481.2982    761.77292   -1538.7368   -1538.7368   -560.06492    7693.2197   0.99697602 
+      80    6481.2982    730.44938   -1554.1818   -1554.1818   -615.75215    7345.9601   0.99697602 
+      90    6481.2982    695.46244   -1563.9869   -1563.9869   -670.50605    7809.0685   0.99697602 
+     100    6481.2982     691.5674   -1613.2754   -1613.2754   -724.79866     7143.062   0.99697602 
+Loop time of 1.20724 on 4 procs for 100 steps with 648 atoms
+
+Performance: 14.314 ns/day, 1.677 hours/ns, 82.834 timesteps/s
+97.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.37421    | 0.39416    | 0.42739    |   3.2 | 32.65
+Bond    | 5.8651e-05 | 7.1406e-05 | 8.2016e-05 |   0.0 |  0.01
+Kspace  | 0.67929    | 0.71762    | 0.74038    |   2.8 | 59.44
+Neigh   | 0.042206   | 0.042236   | 0.042263   |   0.0 |  3.50
+Comm    | 0.0248     | 0.031467   | 0.035969   |   2.7 |  2.61
+Output  | 0.00064564 | 0.0008018  | 0.0012648  |   0.0 |  0.07
+Modify  | 0.018263   | 0.01869    | 0.019076   |   0.2 |  1.55
+Other   |            | 0.002194   |            |       |  0.18
+
+Nlocal:    162 ave 170 max 151 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost:    3726.75 ave 3737 max 3720 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+Neighs:    4784 ave 5474 max 4389 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 19136
+Ave neighs/atom = 29.5309
+Ave special neighs/atom = 2
+Neighbor list builds = 15
+Dangerous builds = 0
+
+#############################################################################
+#run at NVT
+
+#dump 		1 all custom ${samp_rate} dump.lammpstrj id x y z type
+#dump_modify	1 sort id
+
+run 		${run}
+run 		100
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using polynomial approximation for long-range coulomb (../kspace.cpp:319)
+  G vector (1/distance) = 0.409658
+  grid = 36 36 36
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.000341883
+  estimated relative force accuracy = 1.02957e-06
+  using double precision FFTs
+  3d grid and FFT values/proc = 32805 11664
+Neighbor list info ...
+  update every 1 steps, delay 3 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 10.8092
+  ghost atom cutoff = 10.8092
+  binsize = 5.4046, bins = 4 4 4
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair e3b, perpetual, skip from (2)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.18 | 11.18 | 11.18 Mbytes
+Step Volume Temp E_pair PotEng TotEng Press Density 
+     100    6481.2982     691.5674   -1613.2754   -1613.2754   -724.79866    7131.3961   0.99697602 
+     110    6481.2982    668.27004   -1635.5867   -1635.5867   -777.04068    6965.8705   0.99697602 
+     120    6481.2982    646.18686   -1659.5025   -1659.5025   -829.32738    6196.7432   0.99697602 
+     130    6481.2982     650.7802   -1716.9557   -1716.9557   -880.87943    5626.5466   0.99697602 
+     140    6481.2982      586.262   -1681.8052   -1681.8052   -928.61728     6103.747   0.99697602 
+     150    6481.2982    615.88299   -1767.8614   -1767.8614   -976.61859     3897.648   0.99697602 
+     160    6481.2982    585.23516   -1773.2038   -1773.2038   -1021.3352    4821.7742   0.99697602 
+     170    6481.2982    558.77885   -1782.2817   -1782.2817   -1064.4022    5092.7248   0.99697602 
+     180    6481.2982    564.01576   -1830.0301   -1830.0301   -1105.4226    4316.1636   0.99697602 
+     190    6481.2982    526.53776   -1821.3122   -1821.3122   -1144.8538    4529.5062   0.99697602 
+     200    6481.2982    537.81273   -1873.6662   -1873.6662   -1182.7226     4244.313   0.99697602 
+Loop time of 1.21286 on 4 procs for 100 steps with 648 atoms
+
+Performance: 14.247 ns/day, 1.685 hours/ns, 82.450 timesteps/s
+97.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.37664    | 0.39663    | 0.4367     |   3.8 | 32.70
+Bond    | 6.175e-05  | 6.7353e-05 | 7.4148e-05 |   0.0 |  0.01
+Kspace  | 0.6969     | 0.73237    | 0.75103    |   2.5 | 60.38
+Neigh   | 0.033138   | 0.03317    | 0.033202   |   0.0 |  2.73
+Comm    | 0.022651   | 0.02763    | 0.034947   |   3.0 |  2.28
+Output  | 0.00065303 | 0.00096697 | 0.0018971  |   0.0 |  0.08
+Modify  | 0.017379   | 0.018252   | 0.018955   |   0.4 |  1.50
+Other   |            | 0.003775   |            |       |  0.31
+
+Nlocal:    162 ave 175 max 156 min
+Histogram: 1 2 0 0 0 0 0 0 0 1
+Nghost:    3689.5 ave 3721 max 3651 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Neighs:    4742.75 ave 5159 max 4485 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 18971
+Ave neighs/atom = 29.2762
+Ave special neighs/atom = 2
+Neighbor list builds = 12
+Dangerous builds = 0
+
+# write_restart 	lammps.restart
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:02
diff --git a/examples/USER/e3b/tip4p2005.mol b/examples/USER/e3b/tip4p2005.mol
deleted file mode 100644
index 8dff52bebe..0000000000
--- a/examples/USER/e3b/tip4p2005.mol
+++ /dev/null
@@ -1,61 +0,0 @@
-#TIP4P/2005 H20 water molecule, parameters from section 6.9 of LAMMPS manual
-3 atoms
-2 bonds
-1 angles
-
-Coords
-
-1  0.0 		0.0 		0.0
-2  0.58588228 	0.75695033 	0.0
-3  0.58588228  -0.75695033 	0.0
-
-Types
-
-1 1
-2 2
-3 2
-
-Charges
-
-1  -1.1128
-2  0.5564
-3  0.5564
-
-Bonds
-
-1 1 1 2
-2 1 1 3
-
-Angles
-
-1 1 2 1 3
-
-Special Bond Counts
-
-1 2 0 0
-2 1 1 0
-3 1 1 0
-
-Special Bonds
-
-1 2 3
-2 1 3
-3 1 2
-
-Shake Flags
-
-1 1
-2 1
-3 1
-
-Shake Atoms
-
-1 1 2 3
-2 1 2 3
-3 1 2 3
-
-Shake Bond Types
-
-1 1 1 1
-2 1 1 1
-3 1 1 1

From d3327ffd16eaeeca6e97782419ab387e8b1ac5b7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 25 Apr 2019 19:03:00 -0400
Subject: [PATCH 102/311] add new optional styles to .gitignore

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

diff --git a/src/.gitignore b/src/.gitignore
index 27f4f8a64c..3a6acbd871 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -309,6 +309,8 @@
 /compute_meso_t_atom.h
 /compute_msd_nongauss.cpp
 /compute_msd_nongauss.h
+/compute_pe_e3b.cpp
+/compute_pe_e3b.h
 /compute_pe_tally.cpp
 /compute_pe_tally.h
 /compute_plasticity_atom.cpp
@@ -782,6 +784,8 @@
 /pair_dpd_mt.h
 /pair_dsmc.cpp
 /pair_dsmc.h
+/pair_e3b.cpp
+/pair_e3b.h
 /pair_eam.cpp
 /pair_eam.h
 /pair_eam_alloy.cpp

From 7e00acce53a5bd131d5a4f5cf1814889e8fb1cdb Mon Sep 17 00:00:00 2001
From: Giacomo Fiorin <giacomo.fiorin@gmail.com>
Date: Tue, 30 Apr 2019 09:50:12 -0400
Subject: [PATCH 103/311] Update Colvars library to version 2019-04-26

The following is list of relevant issues fixed and improvements:

Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246

Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216

Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213

Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210

Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203

Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202

New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198

Parser improvements:
https://github.com/Colvars/colvars/pull/196
---
 doc/src/PDF/colvars-refman-lammps.pdf         | Bin 621677 -> 628031 bytes
 doc/src/fix_colvars.txt                       |  10 +
 lib/colvars/colvar.cpp                        | 433 +++++++++++------
 lib/colvars/colvar.h                          |  35 +-
 lib/colvars/colvar_UIestimator.h              |  93 ++--
 lib/colvars/colvaratoms.cpp                   | 143 ++++--
 lib/colvars/colvaratoms.h                     |  52 +-
 lib/colvars/colvarbias.cpp                    |  89 +++-
 lib/colvars/colvarbias.h                      |   7 +-
 lib/colvars/colvarbias_abf.cpp                |  14 +-
 lib/colvars/colvarbias_abf.h                  |  34 +-
 lib/colvars/colvarbias_histogram.h            |   2 +-
 lib/colvars/colvarbias_meta.cpp               |  32 +-
 lib/colvars/colvarbias_meta.h                 |  32 +-
 lib/colvars/colvarbias_restraint.cpp          | 126 +++--
 lib/colvars/colvarbias_restraint.h            |   5 +-
 lib/colvars/colvarcomp.cpp                    | 171 ++++++-
 lib/colvars/colvarcomp.h                      |  78 ++-
 lib/colvars/colvarcomp_angles.cpp             |  61 ++-
 lib/colvars/colvarcomp_coordnums.cpp          |  18 +-
 lib/colvars/colvarcomp_distances.cpp          |  94 +++-
 lib/colvars/colvarcomp_protein.cpp            |  99 +++-
 lib/colvars/colvarcomp_rotations.cpp          | 109 +++--
 lib/colvars/colvardeps.cpp                    | 346 ++------------
 lib/colvars/colvardeps.h                      |  64 ++-
 lib/colvars/colvargrid.cpp                    |   2 +-
 lib/colvars/colvargrid.h                      |  74 +--
 lib/colvars/colvarmodule.cpp                  | 229 ++++++++-
 lib/colvars/colvarmodule.h                    | 285 ++++++++---
 lib/colvars/colvarparse.cpp                   | 443 ++++++++++--------
 lib/colvars/colvarparse.h                     | 171 +++++--
 lib/colvars/colvarproxy.cpp                   |  15 +-
 lib/colvars/colvarproxy.h                     |  23 +-
 lib/colvars/colvars_version.h                 |   2 +-
 lib/colvars/colvarscript.cpp                  |  53 +++
 lib/colvars/colvarscript.h                    |   5 +-
 lib/colvars/colvartypes.cpp                   |  84 ++--
 lib/colvars/colvartypes.h                     |  73 +--
 lib/colvars/colvarvalue.cpp                   |   8 +-
 lib/colvars/colvarvalue.h                     |  18 +-
 src/USER-COLVARS/colvarproxy_lammps.cpp       |  41 +-
 src/USER-COLVARS/colvarproxy_lammps.h         |   5 +
 src/USER-COLVARS/colvarproxy_lammps_version.h |   2 +-
 src/USER-COLVARS/fix_colvars.cpp              |  25 +
 src/USER-COLVARS/fix_colvars.h                |   1 +
 45 files changed, 2378 insertions(+), 1328 deletions(-)

diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf
index 07d82544759e2c3fd3a98b45cff0afc3066f15b1..6194424212c1386e5f57a0a5e917fcbd74536a18 100644
GIT binary patch
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diff --git a/doc/src/fix_colvars.txt b/doc/src/fix_colvars.txt
index d9eb9ac5aa..304273d451 100644
--- a/doc/src/fix_colvars.txt
+++ b/doc/src/fix_colvars.txt
@@ -98,6 +98,16 @@ fix to add the energy change from the biasing force added by the fix
 to the system's potential energy as part of "thermodynamic
 output"_thermo_style.html.
 
+The {fix_modify configfile <config file>} option allows to add settings
+from an additional config file to the colvars module. This option can
+only be used, after the system has been initialized with a "run"_run.html
+command.
+
+The {fix_modify config <quoted string>} option allows to add settings
+from inline strings. Those have to fit on a single line when enclosed
+in a pair of double quotes ("), or can span multiple lines when bracketed
+by a pair of triple double quotes (""", like python embedded documentation).
+
 This fix computes a global scalar which can be accessed by various
 "output commands"_Howto_output.html.  The scalar is the cumulative
 energy change due to this fix.  The scalar value calculated by this
diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 8b28eaa0df..723a54ad39 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -24,12 +24,13 @@ colvar::colvar()
 {
   runave_os = NULL;
 
-  prev_timestep = -1;
+  prev_timestep = -1L;
   after_restart = false;
   kinetic_energy = 0.0;
   potential_energy = 0.0;
 
-  init_cv_requires();
+  description = "uninitialized colvar";
+  init_dependencies();
 }
 
 
@@ -193,7 +194,7 @@ int colvar::init(std::string const &conf)
   {
     bool homogeneous = is_enabled(f_cv_linear);
     for (i = 0; i < cvcs.size(); i++) {
-      if ((std::fabs(cvcs[i]->sup_coeff) - 1.0) > 1.0e-10) {
+      if ((cvm::fabs(cvcs[i]->sup_coeff) - 1.0) > 1.0e-10) {
         homogeneous = false;
       }
     }
@@ -224,7 +225,7 @@ int colvar::init(std::string const &conf)
   // Allow scripted/custom functions to be defined as periodic
   if ( (is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function)) && is_enabled(f_cv_scalar) ) {
     if (get_keyval(conf, "period", period, 0.)) {
-      set_enabled(f_cv_periodic, true);
+      enable(f_cv_periodic);
       get_keyval(conf, "wrapAround", wrap_center, 0.);
     }
   }
@@ -471,7 +472,7 @@ int colvar::init_grid_parameters(std::string const &conf)
     if (get_keyval(conf, "lowerWallConstant", lower_wall_k, 0.0,
                    parse_silent)) {
       cvm::log("Reading legacy options lowerWall and lowerWallConstant: "
-               "consider using a harmonicWalls restraint.\n");
+               "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n");
       lower_wall.type(value());
       if (!get_keyval(conf, "lowerWall", lower_wall, lower_boundary)) {
         cvm::log("Warning: lowerWall will need to be "
@@ -485,7 +486,7 @@ int colvar::init_grid_parameters(std::string const &conf)
     if (get_keyval(conf, "upperWallConstant", upper_wall_k, 0.0,
                    parse_silent)) {
       cvm::log("Reading legacy options upperWall and upperWallConstant: "
-               "consider using a harmonicWalls restraint.\n");
+               "consider using a harmonicWalls restraint\n(caution: force constant would then be scaled by width^2).\n");
       upper_wall.type(value());
       if (!get_keyval(conf, "upperWall", upper_wall, upper_boundary)) {
         cvm::log("Warning: upperWall will need to be "
@@ -562,13 +563,13 @@ int colvar::init_extended_Lagrangian(std::string const &conf)
   get_keyval_feature(this, conf, "extendedLagrangian", f_cv_extended_Lagrangian, false);
 
   if (is_enabled(f_cv_extended_Lagrangian)) {
-    cvm::real temp, tolerance, period;
+    cvm::real temp, tolerance, extended_period;
 
     cvm::log("Enabling the extended Lagrangian term for colvar \""+
              this->name+"\".\n");
 
-    xr.type(value());
-    vr.type(value());
+    x_ext.type(value());
+    v_ext.type(value());
     fr.type(value());
 
     const bool found = get_keyval(conf, "extendedTemp", temp, cvm::temperature());
@@ -590,11 +591,11 @@ int colvar::init_extended_Lagrangian(std::string const &conf)
     ext_force_k = cvm::boltzmann() * temp / (tolerance * tolerance);
     cvm::log("Computed extended system force constant: " + cvm::to_str(ext_force_k) + " [E]/U^2");
 
-    get_keyval(conf, "extendedTimeConstant", period, 200.0);
-    if (period <= 0.0) {
+    get_keyval(conf, "extendedTimeConstant", extended_period, 200.0);
+    if (extended_period <= 0.0) {
       cvm::error("Error: \"extendedTimeConstant\" must be positive.\n", INPUT_ERROR);
     }
-    ext_mass = (cvm::boltzmann() * temp * period * period)
+    ext_mass = (cvm::boltzmann() * temp * extended_period * extended_period)
       / (4.0 * PI * PI * tolerance * tolerance);
     cvm::log("Computed fictitious mass: " + cvm::to_str(ext_mass) + " [E]/(U/fs)^2   (U: colvar unit)");
 
@@ -615,7 +616,7 @@ int colvar::init_extended_Lagrangian(std::string const &conf)
       enable(f_cv_Langevin);
       ext_gamma *= 1.0e-3; // correct as long as input is required in ps-1 and cvm::dt() is in fs
       // Adjust Langevin sigma for slow time step if time_step_factor != 1
-      ext_sigma = std::sqrt(2.0 * cvm::boltzmann() * temp * ext_gamma * ext_mass / (cvm::dt() * cvm::real(time_step_factor)));
+      ext_sigma = cvm::sqrt(2.0 * cvm::boltzmann() * temp * ext_gamma * ext_mass / (cvm::dt() * cvm::real(time_step_factor)));
     }
   }
 
@@ -761,6 +762,8 @@ int colvar::init_components(std::string const &conf)
     "weighted by inverse power", "distanceInv");
   error_code |= init_components_type<distance_pairs>(conf, "N1xN2-long vector "
     "of pairwise distances", "distancePairs");
+  error_code |= init_components_type<dipole_magnitude>(conf, "dipole magnitude",
+    "dipoleMagnitude");
   error_code |= init_components_type<coordnum>(conf, "coordination "
     "number", "coordNum");
   error_code |= init_components_type<selfcoordnum>(conf, "self-coordination "
@@ -831,22 +834,25 @@ void colvar::build_atom_list(void)
 
   for (size_t i = 0; i < cvcs.size(); i++) {
     for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) {
-      cvm::atom_group &ag = *(cvcs[i]->atom_groups[j]);
+      cvm::atom_group const &ag = *(cvcs[i]->atom_groups[j]);
       for (size_t k = 0; k < ag.size(); k++) {
         temp_id_list.push_back(ag[k].id);
       }
+      if (ag.is_enabled(f_ag_fitting_group) && ag.is_enabled(f_ag_fit_gradients)) {
+        cvm::atom_group const &fg = *(ag.fitting_group);
+        for (size_t k = 0; k < fg.size(); k++) {
+          temp_id_list.push_back(fg[k].id);
+        }
+      }
     }
   }
 
   temp_id_list.sort();
   temp_id_list.unique();
 
-  // atom_ids = std::vector<int> (temp_id_list.begin(), temp_id_list.end());
-  unsigned int id_i = 0;
   std::list<int>::iterator li;
   for (li = temp_id_list.begin(); li != temp_id_list.end(); ++li) {
-    atom_ids[id_i] = *li;
-    id_i++;
+    atom_ids.push_back(*li);
   }
 
   temp_id_list.clear();
@@ -934,16 +940,153 @@ int colvar::parse_analysis(std::string const &conf)
 }
 
 
-void colvar::setup() {
-  // loop over all components to reset masses of all groups
-  for (size_t i = 0; i < cvcs.size(); i++) {
-    for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
-      cvm::atom_group &atoms = *(cvcs[i]->atom_groups[ig]);
-      atoms.setup();
-      atoms.reset_mass(name,i,ig);
-      atoms.read_positions();
+int colvar::init_dependencies() {
+  size_t i;
+  if (features().size() == 0) {
+    for (i = 0; i < f_cv_ntot; i++) {
+      modify_features().push_back(new feature);
+    }
+
+    init_feature(f_cv_active, "active", f_type_dynamic);
+    // Do not require f_cvc_active in children, as some components may be disabled
+    // Colvars must be either a linear combination, or scalar (and polynomial) or scripted/custom
+    require_feature_alt(f_cv_active, f_cv_scalar, f_cv_linear, f_cv_scripted, f_cv_custom_function);
+
+    init_feature(f_cv_awake, "awake", f_type_static);
+    require_feature_self(f_cv_awake, f_cv_active);
+
+    init_feature(f_cv_gradient, "gradient", f_type_dynamic);
+    require_feature_children(f_cv_gradient, f_cvc_gradient);
+
+    init_feature(f_cv_collect_gradient, "collect gradient", f_type_dynamic);
+    require_feature_self(f_cv_collect_gradient, f_cv_gradient);
+    require_feature_self(f_cv_collect_gradient, f_cv_scalar);
+    // The following exlusion could be lifted by implementing the feature
+    exclude_feature_self(f_cv_collect_gradient, f_cv_scripted);
+    require_feature_children(f_cv_collect_gradient, f_cvc_explicit_gradient);
+
+    init_feature(f_cv_fdiff_velocity, "velocity from finite differences", f_type_dynamic);
+
+    // System force: either trivial (spring force); through extended Lagrangian, or calculated explicitly
+    init_feature(f_cv_total_force, "total force", f_type_dynamic);
+    require_feature_alt(f_cv_total_force, f_cv_extended_Lagrangian, f_cv_total_force_calc);
+
+    // Deps for explicit total force calculation
+    init_feature(f_cv_total_force_calc, "total force calculation", f_type_dynamic);
+    require_feature_self(f_cv_total_force_calc, f_cv_scalar);
+    require_feature_self(f_cv_total_force_calc, f_cv_linear);
+    require_feature_children(f_cv_total_force_calc, f_cvc_inv_gradient);
+    require_feature_self(f_cv_total_force_calc, f_cv_Jacobian);
+
+    init_feature(f_cv_Jacobian, "Jacobian derivative", f_type_dynamic);
+    require_feature_self(f_cv_Jacobian, f_cv_scalar);
+    require_feature_self(f_cv_Jacobian, f_cv_linear);
+    require_feature_children(f_cv_Jacobian, f_cvc_Jacobian);
+
+    init_feature(f_cv_hide_Jacobian, "hide Jacobian force", f_type_user);
+    require_feature_self(f_cv_hide_Jacobian, f_cv_Jacobian); // can only hide if calculated
+
+    init_feature(f_cv_extended_Lagrangian, "extended Lagrangian", f_type_user);
+    require_feature_self(f_cv_extended_Lagrangian, f_cv_scalar);
+    require_feature_self(f_cv_extended_Lagrangian, f_cv_gradient);
+
+    init_feature(f_cv_Langevin, "Langevin dynamics", f_type_user);
+    require_feature_self(f_cv_Langevin, f_cv_extended_Lagrangian);
+
+    init_feature(f_cv_linear, "linear", f_type_static);
+
+    init_feature(f_cv_scalar, "scalar", f_type_static);
+
+    init_feature(f_cv_output_energy, "output energy", f_type_user);
+
+    init_feature(f_cv_output_value, "output value", f_type_user);
+
+    init_feature(f_cv_output_velocity, "output velocity", f_type_user);
+    require_feature_self(f_cv_output_velocity, f_cv_fdiff_velocity);
+
+    init_feature(f_cv_output_applied_force, "output applied force", f_type_user);
+
+    init_feature(f_cv_output_total_force, "output total force", f_type_user);
+    require_feature_self(f_cv_output_total_force, f_cv_total_force);
+
+    init_feature(f_cv_subtract_applied_force, "subtract applied force from total force", f_type_user);
+    require_feature_self(f_cv_subtract_applied_force, f_cv_total_force);
+
+    init_feature(f_cv_lower_boundary, "lower boundary", f_type_user);
+    require_feature_self(f_cv_lower_boundary, f_cv_scalar);
+
+    init_feature(f_cv_upper_boundary, "upper boundary", f_type_user);
+    require_feature_self(f_cv_upper_boundary, f_cv_scalar);
+
+    init_feature(f_cv_grid, "grid", f_type_dynamic);
+    require_feature_self(f_cv_grid, f_cv_lower_boundary);
+    require_feature_self(f_cv_grid, f_cv_upper_boundary);
+
+    init_feature(f_cv_runave, "running average", f_type_user);
+
+    init_feature(f_cv_corrfunc, "correlation function", f_type_user);
+
+    init_feature(f_cv_scripted, "scripted", f_type_user);
+
+    init_feature(f_cv_custom_function, "custom function", f_type_user);
+    exclude_feature_self(f_cv_custom_function, f_cv_scripted);
+
+    init_feature(f_cv_periodic, "periodic", f_type_static);
+    require_feature_self(f_cv_periodic, f_cv_scalar);
+    init_feature(f_cv_scalar, "scalar", f_type_static);
+    init_feature(f_cv_linear, "linear", f_type_static);
+    init_feature(f_cv_homogeneous, "homogeneous", f_type_static);
+
+    // because total forces are obtained from the previous time step,
+    // we cannot (currently) have colvar values and total forces for the same timestep
+    init_feature(f_cv_multiple_ts, "multiple timestep colvar", f_type_static);
+    exclude_feature_self(f_cv_multiple_ts, f_cv_total_force_calc);
+
+    // check that everything is initialized
+    for (i = 0; i < colvardeps::f_cv_ntot; i++) {
+      if (is_not_set(i)) {
+        cvm::error("Uninitialized feature " + cvm::to_str(i) + " in " + description);
+      }
     }
   }
+
+  // Initialize feature_states for each instance
+  feature_states.reserve(f_cv_ntot);
+  for (i = 0; i < f_cv_ntot; i++) {
+    feature_states.push_back(feature_state(true, false));
+    // Most features are available, so we set them so
+    // and list exceptions below
+   }
+
+  feature_states[f_cv_fdiff_velocity].available =
+    cvm::main()->proxy->simulation_running();
+
+  return COLVARS_OK;
+}
+
+
+void colvar::setup()
+{
+  // loop over all components to update masses and charges of all groups
+  for (size_t i = 0; i < cvcs.size(); i++) {
+    for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
+      cvm::atom_group *atoms = cvcs[i]->atom_groups[ig];
+      atoms->setup();
+      atoms->print_properties(name, i, ig);
+      atoms->read_positions();
+    }
+  }
+}
+
+
+std::vector<std::vector<int> > colvar::get_atom_lists()
+{
+  std::vector<std::vector<int> > lists;
+  for (size_t i = 0; i < cvcs.size(); i++) {
+    std::vector<std::vector<int> > li = cvcs[i]->get_atom_lists();
+    lists.insert(lists.end(), li.begin(), li.end());
+  }
+  return lists;
 }
 
 
@@ -953,8 +1096,8 @@ colvar::~colvar()
   // because the children are cvcs and will be deleted
   // just below
 
-//   Clear references to this colvar's cvcs as children
-//   for dependency purposes
+  // Clear references to this colvar's cvcs as children
+  // for dependency purposes
   remove_all_children();
 
   for (std::vector<cvc *>::reverse_iterator ci = cvcs.rbegin();
@@ -1231,7 +1374,6 @@ int colvar::calc_cvc_gradients(int first_cvc, size_t num_cvcs)
 int colvar::collect_cvc_gradients()
 {
   size_t i;
-
   if (is_enabled(f_cv_collect_gradient)) {
     // Collect the atomic gradients inside colvar object
     for (unsigned int a = 0; a < atomic_gradients.size(); a++) {
@@ -1239,34 +1381,7 @@ int colvar::collect_cvc_gradients()
     }
     for (i = 0; i < cvcs.size(); i++) {
       if (!cvcs[i]->is_enabled()) continue;
-      // Coefficient: d(a * x^n) = a * n * x^(n-1) * dx
-      cvm::real coeff = (cvcs[i])->sup_coeff * cvm::real((cvcs[i])->sup_np) *
-        cvm::integer_power((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1);
-
-      for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) {
-
-        cvm::atom_group &ag = *(cvcs[i]->atom_groups[j]);
-
-        // If necessary, apply inverse rotation to get atomic
-        // gradient in the laboratory frame
-        if (ag.b_rotate) {
-          cvm::rotation const rot_inv = ag.rot.inverse();
-
-          for (size_t k = 0; k < ag.size(); k++) {
-            size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
-                                        ag[k].id) - atom_ids.begin();
-            atomic_gradients[a] += coeff * rot_inv.rotate(ag[k].grad);
-          }
-
-        } else {
-
-          for (size_t k = 0; k < ag.size(); k++) {
-            size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
-                                        ag[k].id) - atom_ids.begin();
-            atomic_gradients[a] += coeff * ag[k].grad;
-          }
-        }
-      }
+      cvcs[i]->collect_gradients(atom_ids, atomic_gradients);
     }
   }
   return COLVARS_OK;
@@ -1391,20 +1506,20 @@ int colvar::calc_colvar_properties()
     // initialize the restraint center in the first step to the value
     // just calculated from the cvcs
     if (cvm::step_relative() == 0 && !after_restart) {
-      xr = x;
-      vr.reset(); // (already 0; added for clarity)
+      x_ext = x;
+      v_ext.reset(); // (already 0; added for clarity)
     }
 
     // Special case of a repeated timestep (eg. multiple NAMD "run" statements)
     // revert values of the extended coordinate and velocity prior to latest integration
-    if (cvm::step_relative() == prev_timestep) {
-      xr = prev_xr;
-      vr = prev_vr;
+    if (cvm::proxy->simulation_running() && cvm::step_relative() == prev_timestep) {
+      x_ext = prev_x_ext;
+      v_ext = prev_v_ext;
     }
 
     // report the restraint center as "value"
-    x_reported = xr;
-    v_reported = vr;
+    x_reported = x_ext;
+    v_reported = v_ext;
     // the "total force" with the extended Lagrangian is
     // calculated in update_forces_energy() below
 
@@ -1458,77 +1573,86 @@ cvm::real colvar::update_forces_energy()
   // extended variable if there is one
 
   if (is_enabled(f_cv_extended_Lagrangian)) {
-    if (cvm::debug()) {
-      cvm::log("Updating extended-Lagrangian degree of freedom.\n");
-    }
-
-    if (prev_timestep > -1) {
-      // Keep track of slow timestep to integrate MTS colvars
-      // the colvar checks the interval after waking up twice
-      int n_timesteps = cvm::step_relative() - prev_timestep;
-      if (n_timesteps != 0 && n_timesteps != time_step_factor) {
-        cvm::error("Error: extended-Lagrangian " + description + " has timeStepFactor " +
-          cvm::to_str(time_step_factor) + ", but was activated after " + cvm::to_str(n_timesteps) +
-          " steps at timestep " + cvm::to_str(cvm::step_absolute()) + " (relative step: " +
-          cvm::to_str(cvm::step_relative()) + ").\n" +
-          "Make sure that this colvar is requested by biases at multiples of timeStepFactor.\n");
-        return 0.;
+    if (cvm::proxy->simulation_running()) {
+      // Only integrate the extended equations of motion in running MD simulations
+      if (cvm::debug()) {
+        cvm::log("Updating extended-Lagrangian degree of freedom.\n");
       }
-    }
 
-    // Integrate with slow timestep (if time_step_factor != 1)
-    cvm::real dt = cvm::dt() * cvm::real(time_step_factor);
+      if (prev_timestep > -1) {
+        // Keep track of slow timestep to integrate MTS colvars
+        // the colvar checks the interval after waking up twice
+        int n_timesteps = cvm::step_relative() - prev_timestep;
+        if (n_timesteps != 0 && n_timesteps != time_step_factor) {
+          cvm::error("Error: extended-Lagrangian " + description + " has timeStepFactor " +
+            cvm::to_str(time_step_factor) + ", but was activated after " + cvm::to_str(n_timesteps) +
+            " steps at timestep " + cvm::to_str(cvm::step_absolute()) + " (relative step: " +
+            cvm::to_str(cvm::step_relative()) + ").\n" +
+            "Make sure that this colvar is requested by biases at multiples of timeStepFactor.\n");
+          return 0.;
+        }
+      }
 
-    colvarvalue f_ext(fr.type()); // force acting on the extended variable
-    f_ext.reset();
+      // Integrate with slow timestep (if time_step_factor != 1)
+      cvm::real dt = cvm::dt() * cvm::real(time_step_factor);
 
-    // the total force is applied to the fictitious mass, while the
-    // atoms only feel the harmonic force + wall force
-    // fr: bias force on extended variable (without harmonic spring), for output in trajectory
-    // f_ext: total force on extended variable (including harmonic spring)
-    // f: - initially, external biasing force
-    //    - after this code block, colvar force to be applied to atomic coordinates
-    //      ie. spring force (fb_actual will be added just below)
-    fr    = f;
-    // External force has been scaled for a 1-timestep impulse, scale it back because we will
-    // integrate it with the colvar's own timestep factor
-    f_ext = f / cvm::real(time_step_factor);
-    f_ext += (-0.5 * ext_force_k) * this->dist2_lgrad(xr, x);
-    f      = (-0.5 * ext_force_k) * this->dist2_rgrad(xr, x);
-    // Coupling force is a slow force, to be applied to atomic coords impulse-style
-    f *= cvm::real(time_step_factor);
+      colvarvalue f_ext(fr.type()); // force acting on the extended variable
+      f_ext.reset();
 
-    if (is_enabled(f_cv_subtract_applied_force)) {
-      // Report a "system" force without the biases on this colvar
-      // that is, just the spring force
-      ft_reported = (-0.5 * ext_force_k) * this->dist2_lgrad(xr, x);
+      // the total force is applied to the fictitious mass, while the
+      // atoms only feel the harmonic force + wall force
+      // fr: bias force on extended variable (without harmonic spring), for output in trajectory
+      // f_ext: total force on extended variable (including harmonic spring)
+      // f: - initially, external biasing force
+      //    - after this code block, colvar force to be applied to atomic coordinates
+      //      ie. spring force (fb_actual will be added just below)
+      fr    = f;
+      // External force has been scaled for a 1-timestep impulse, scale it back because we will
+      // integrate it with the colvar's own timestep factor
+      f_ext = f / cvm::real(time_step_factor);
+      f_ext += (-0.5 * ext_force_k) * this->dist2_lgrad(x_ext, x);
+      f      = (-0.5 * ext_force_k) * this->dist2_rgrad(x_ext, x);
+      // Coupling force is a slow force, to be applied to atomic coords impulse-style
+      f *= cvm::real(time_step_factor);
+
+      if (is_enabled(f_cv_subtract_applied_force)) {
+        // Report a "system" force without the biases on this colvar
+        // that is, just the spring force
+        ft_reported = (-0.5 * ext_force_k) * this->dist2_lgrad(x_ext, x);
+      } else {
+        // The total force acting on the extended variable is f_ext
+        // This will be used in the next timestep
+        ft_reported = f_ext;
+      }
+
+      // backup in case we need to revert this integration timestep
+      // if the same MD timestep is re-run
+      prev_x_ext = x_ext;
+      prev_v_ext = v_ext;
+
+      // leapfrog: starting from x_i, f_i, v_(i-1/2)
+      v_ext  += (0.5 * dt) * f_ext / ext_mass;
+      // Because of leapfrog, kinetic energy at time i is approximate
+      kinetic_energy = 0.5 * ext_mass * v_ext * v_ext;
+      potential_energy = 0.5 * ext_force_k * this->dist2(x_ext, x);
+      // leap to v_(i+1/2)
+      if (is_enabled(f_cv_Langevin)) {
+        v_ext -= dt * ext_gamma * v_ext;
+        colvarvalue rnd(x);
+        rnd.set_random();
+        v_ext += dt * ext_sigma * rnd / ext_mass;
+      }
+      v_ext  += (0.5 * dt) * f_ext / ext_mass;
+      x_ext  += dt * v_ext;
+      x_ext.apply_constraints();
+      this->wrap(x_ext);
     } else {
-      // The total force acting on the extended variable is f_ext
-      // This will be used in the next timestep
-      ft_reported = f_ext;
+      // If this is a postprocessing run (eg. in VMD), the extended DOF
+      // is equal to the actual coordinate
+      x_ext = x;
     }
-
-    // backup in case we need to revert this integration timestep
-    // if the same MD timestep is re-run
-    prev_xr = xr;
-    prev_vr = vr;
-
-    // leapfrog: starting from x_i, f_i, v_(i-1/2)
-    vr  += (0.5 * dt) * f_ext / ext_mass;
-    // Because of leapfrog, kinetic energy at time i is approximate
-    kinetic_energy = 0.5 * ext_mass * vr * vr;
-    potential_energy = 0.5 * ext_force_k * this->dist2(xr, x);
-    // leap to v_(i+1/2)
-    if (is_enabled(f_cv_Langevin)) {
-      vr -= dt * ext_gamma * vr;
-      colvarvalue rnd(x);
-      rnd.set_random();
-      vr += dt * ext_sigma * rnd / ext_mass;
-    }
-    vr  += (0.5 * dt) * f_ext / ext_mass;
-    xr  += dt * vr;
-    xr.apply_constraints();
-    this->wrap(xr);
+    // Report extended value
+    x_reported = x_ext;
   }
 
   // Now adding the force on the actual colvar (for those biases that
@@ -1730,7 +1854,7 @@ int colvar::update_cvc_config(std::vector<std::string> const &confs)
 
 
 // ******************** METRIC FUNCTIONS ********************
-// Use the metrics defined by \link cvc \endlink objects
+// Use the metrics defined by \link colvar::cvc \endlink objects
 
 
 bool colvar::periodic_boundaries(colvarvalue const &lb, colvarvalue const &ub) const
@@ -1742,7 +1866,7 @@ bool colvar::periodic_boundaries(colvarvalue const &lb, colvarvalue const &ub) c
   }
 
   if (period > 0.0) {
-    if ( ((std::sqrt(this->dist2(lb, ub))) / this->width)
+    if ( ((cvm::sqrt(this->dist2(lb, ub))) / this->width)
          < 1.0E-10 ) {
       return true;
     }
@@ -1792,21 +1916,21 @@ colvarvalue colvar::dist2_rgrad(colvarvalue const &x1,
   }
 }
 
-void colvar::wrap(colvarvalue &x) const
+
+void colvar::wrap(colvarvalue &x_unwrapped) const
 {
-  if ( !is_enabled(f_cv_periodic) ) {
+  if (!is_enabled(f_cv_periodic)) {
     return;
   }
 
   if ( is_enabled(f_cv_scripted) || is_enabled(f_cv_custom_function) ) {
     // Scripted functions do their own wrapping, as cvcs might not be periodic
-    cvm::real shift = std::floor((x.real_value - wrap_center) / period + 0.5);
-    x.real_value -= shift * period;
+    cvm::real shift = cvm::floor((x_unwrapped.real_value - wrap_center) /
+                                 period + 0.5);
+    x_unwrapped.real_value -= shift * period;
   } else {
-    cvcs[0]->wrap(x);
+    cvcs[0]->wrap(x_unwrapped);
   }
-
-  return;
 }
 
 
@@ -1852,15 +1976,15 @@ std::istream & colvar::read_restart(std::istream &is)
 
   if (is_enabled(f_cv_extended_Lagrangian)) {
 
-    if ( !(get_keyval(conf, "extended_x", xr,
+    if ( !(get_keyval(conf, "extended_x", x_ext,
                       colvarvalue(x.type()), colvarparse::parse_silent)) &&
-         !(get_keyval(conf, "extended_v", vr,
+         !(get_keyval(conf, "extended_v", v_ext,
                       colvarvalue(x.type()), colvarparse::parse_silent)) ) {
       cvm::log("Error: restart file does not contain "
                "\"extended_x\" or \"extended_v\" for the colvar \""+
                name+"\", but you requested \"extendedLagrangian\".\n");
     }
-    x_reported = xr;
+    x_reported = x_ext;
   } else {
     x_reported = x;
   }
@@ -1875,7 +1999,7 @@ std::istream & colvar::read_restart(std::istream &is)
     }
 
     if (is_enabled(f_cv_extended_Lagrangian)) {
-      v_reported = vr;
+      v_reported = v_ext;
     } else {
       v_reported = v_fdiff;
     }
@@ -1901,8 +2025,8 @@ std::istream & colvar::read_traj(std::istream &is)
     }
 
     if (is_enabled(f_cv_extended_Lagrangian)) {
-      is >> xr;
-      x_reported = xr;
+      is >> x_ext;
+      x_reported = x_ext;
     } else {
       x_reported = x;
     }
@@ -1913,8 +2037,8 @@ std::istream & colvar::read_traj(std::istream &is)
     is >> v_fdiff;
 
     if (is_enabled(f_cv_extended_Lagrangian)) {
-      is >> vr;
-      v_reported = vr;
+      is >> v_ext;
+      v_reported = v_ext;
     } else {
       v_reported = v_fdiff;
     }
@@ -1955,11 +2079,11 @@ std::ostream & colvar::write_restart(std::ostream &os) {
     os << "  extended_x "
        << std::setprecision(cvm::cv_prec)
        << std::setw(cvm::cv_width)
-       << xr << "\n"
+       << x_ext << "\n"
        << "  extended_v "
        << std::setprecision(cvm::cv_prec)
        << std::setw(cvm::cv_width)
-       << vr << "\n";
+       << v_ext << "\n";
   }
 
   os << "}\n\n";
@@ -2190,6 +2314,7 @@ int colvar::calc_acf()
       acf_x_history_p = acf_x_history.begin();
       break;
 
+    case acf_notset:
     default:
       break;
     }
@@ -2222,6 +2347,7 @@ int colvar::calc_acf()
       history_incr(acf_x_history, acf_x_history_p);
       break;
 
+    case acf_notset:
     default:
       break;
     }
@@ -2257,7 +2383,7 @@ void colvar::calc_vel_acf(std::list<colvarvalue> &v_list,
 
 
 void colvar::calc_coor_acf(std::list<colvarvalue> &x_list,
-                            colvarvalue const      &x)
+                           colvarvalue const &x_now)
 {
   // same as above but for coordinates
   if (x_list.size() >= acf_length+acf_offset) {
@@ -2269,7 +2395,7 @@ void colvar::calc_coor_acf(std::list<colvarvalue> &x_list,
 
     *(acf_i++) += x.norm2();
 
-    colvarvalue::inner_opt(x, xs_i, x_list.end(), acf_i);
+    colvarvalue::inner_opt(x_now, xs_i, x_list.end(), acf_i);
 
     acf_nframes++;
   }
@@ -2277,7 +2403,7 @@ void colvar::calc_coor_acf(std::list<colvarvalue> &x_list,
 
 
 void colvar::calc_p2coor_acf(std::list<colvarvalue> &x_list,
-                             colvarvalue const      &x)
+                             colvarvalue const &x_now)
 {
   // same as above but with second order Legendre polynomial instead
   // of just the scalar product
@@ -2291,7 +2417,7 @@ void colvar::calc_p2coor_acf(std::list<colvarvalue> &x_list,
     // value of P2(0) = 1
     *(acf_i++) += 1.0;
 
-    colvarvalue::p2leg_opt(x, xs_i, x_list.end(), acf_i);
+    colvarvalue::p2leg_opt(x_now, xs_i, x_list.end(), acf_i);
 
     acf_nframes++;
   }
@@ -2316,6 +2442,9 @@ int colvar::write_acf(std::ostream &os)
   case acf_p2coor:
     os << "Coordinate (2nd Legendre poly)";
     break;
+  case acf_notset:
+  default:
+    break;
   }
 
   if (acf_colvar_name == name) {
@@ -2420,7 +2549,7 @@ int colvar::calc_runave()
                    << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
                    << runave << " "
                    << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width)
-                   << std::sqrt(runave_variance) << "\n";
+                   << cvm::sqrt(runave_variance) << "\n";
       }
 
       history_add_value(runave_length, *x_history_p, x);
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index a67749d577..74f7fdee51 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -92,7 +92,7 @@ public:
   static std::vector<feature *> cv_features;
 
   /// \brief Implementation of the feature list accessor for colvar
-  virtual const std::vector<feature *> &features()
+  virtual const std::vector<feature *> &features() const
   {
     return cv_features;
   }
@@ -133,7 +133,7 @@ protected:
 
     Here:
     S(x(t)) = x
-    s(t)    = xr
+    s(t)    = x_ext
     DS = Ds = delta
   */
 
@@ -170,13 +170,13 @@ protected:
 
   // Options for extended_lagrangian
   /// Restraint center
-  colvarvalue xr;
+  colvarvalue x_ext;
   /// Previous value of the restraint center;
-  colvarvalue prev_xr;
+  colvarvalue prev_x_ext;
   /// Velocity of the restraint center
-  colvarvalue vr;
+  colvarvalue v_ext;
   /// Previous velocity of the restraint center
-  colvarvalue prev_vr;
+  colvarvalue prev_v_ext;
   /// Mass of the restraint center
   cvm::real ext_mass;
   /// Restraint force constant
@@ -273,6 +273,9 @@ public:
   /// Init output flags
   int init_output_flags(std::string const &conf);
 
+  /// \brief Initialize dependency tree
+  virtual int init_dependencies();
+
 private:
   /// Parse the CVC configuration for all components of a certain type
   template<typename def_class_name> int init_components_type(std::string const &conf,
@@ -373,7 +376,7 @@ protected:
   void update_active_cvc_square_norm();
 
   /// \brief Absolute timestep number when this colvar was last updated
-  int prev_timestep;
+  cvm::step_number prev_timestep;
 
 public:
 
@@ -383,32 +386,32 @@ public:
   /// \brief Return the number of CVC objects with an active flag (as set by update_cvc_flags)
   inline size_t num_active_cvcs() const { return n_active_cvcs; }
 
-  /// \brief Use the internal metrics (as from \link cvc
+  /// \brief Use the internal metrics (as from \link colvar::cvc
   /// \endlink objects) to calculate square distances and gradients
   ///
   /// Handles correctly symmetries and periodic boundary conditions
   cvm::real dist2(colvarvalue const &x1,
                   colvarvalue const &x2) const;
 
-  /// \brief Use the internal metrics (as from \link cvc
+  /// \brief Use the internal metrics (as from \link colvar::cvc
   /// \endlink objects) to calculate square distances and gradients
   ///
   /// Handles correctly symmetries and periodic boundary conditions
   colvarvalue dist2_lgrad(colvarvalue const &x1,
                           colvarvalue const &x2) const;
 
-  /// \brief Use the internal metrics (as from \link cvc
+  /// \brief Use the internal metrics (as from \link colvar::cvc
   /// \endlink objects) to calculate square distances and gradients
   ///
   /// Handles correctly symmetries and periodic boundary conditions
   colvarvalue dist2_rgrad(colvarvalue const &x1,
                           colvarvalue const &x2) const;
 
-  /// \brief Use the internal metrics (as from \link cvc
+  /// \brief Use the internal metrics (as from \link colvar::cvc
   /// \endlink objects) to wrap a value into a standard interval
   ///
   /// Handles correctly symmetries and periodic boundary conditions
-  void wrap(colvarvalue &x) const;
+  void wrap(colvarvalue &x_unwrapped) const;
 
 
   /// Read the analysis tasks
@@ -546,6 +549,7 @@ public:
   class polar_phi;
   class distance_inv;
   class distance_pairs;
+  class dipole_magnitude;
   class angle;
   class dipole_angle;
   class dihedral;
@@ -574,7 +578,7 @@ public:
 
 protected:
 
-  /// \brief Array of \link cvc \endlink objects
+  /// \brief Array of \link colvar::cvc \endlink objects
   std::vector<cvc *> cvcs;
 
   /// \brief Flags to enable or disable cvcs at next colvar evaluation
@@ -619,6 +623,9 @@ public:
   inline size_t n_components() const {
     return cvcs.size();
   }
+
+  /// \brief Get vector of vectors of atom IDs for all atom groups
+  virtual std::vector<std::vector<int> > get_atom_lists();
 };
 
 inline cvm::real const & colvar::force_constant() const
@@ -655,6 +662,8 @@ inline colvarvalue const & colvar::total_force() const
 
 inline void colvar::add_bias_force(colvarvalue const &force)
 {
+  check_enabled(f_cv_gradient,
+                std::string("applying a force to the variable \""+name+"\""));
   if (cvm::debug()) {
     cvm::log("Adding biasing force "+cvm::to_str(force)+" to colvar \""+name+"\".\n");
   }
diff --git a/lib/colvars/colvar_UIestimator.h b/lib/colvars/colvar_UIestimator.h
index 759b8d54a0..365f46148a 100644
--- a/lib/colvars/colvar_UIestimator.h
+++ b/lib/colvars/colvar_UIestimator.h
@@ -33,24 +33,24 @@ namespace UIestimator {
 
     public:
         n_matrix() {}
-        n_matrix(const std::vector<double> & lowerboundary,   // lowerboundary of x
-            const std::vector<double> & upperboundary,   // upperboundary of
-            const std::vector<double> & width,           // width of x
-            const int y_size) {          // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+        n_matrix(const std::vector<double> & lowerboundary_input,   // lowerboundary of x
+            const std::vector<double> & upperboundary_input,   // upperboundary of
+            const std::vector<double> & width_input,           // width of x
+            const int y_size_input) {          // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
 
             int i;
 
-            this->lowerboundary = lowerboundary;
-            this->upperboundary = upperboundary;
-            this->width = width;
-            this->dimension = lowerboundary.size();
-            this->y_size = y_size;     // keep in mind the internal (spare) matrix is stored in diagonal form
-            this->y_total_size = int(std::pow(double(y_size), double(dimension)) + EPSILON);
+            this->lowerboundary = lowerboundary_input;
+            this->upperboundary = upperboundary_input;
+            this->width = width_input;
+            this->dimension = lowerboundary_input.size();
+            this->y_size = y_size_input;     // keep in mind the internal (spare) matrix is stored in diagonal form
+            this->y_total_size = int(cvm::pow(double(y_size_input), double(dimension)) + EPSILON);
 
             // the range of the matrix is [lowerboundary, upperboundary]
             x_total_size = 1;
             for (i = 0; i < dimension; i++) {
-                x_size.push_back(int((upperboundary[i] - lowerboundary[i]) / width[i] + EPSILON));
+                x_size.push_back(int((upperboundary_input[i] - lowerboundary_input[i]) / width_input[i] + EPSILON));
                 x_total_size *= x_size[i];
             }
 
@@ -89,9 +89,10 @@ namespace UIestimator {
 
         std::vector<int> temp;         // this vector is used in convert_x and convert_y to save computational resource
 
-        int i, j;
-
         int convert_x(const std::vector<double> & x) {       // convert real x value to its interal index
+
+            int i, j;
+
             for (i = 0; i < dimension; i++) {
                 temp[i] = int((x[i] - lowerboundary[i]) / width[i] + EPSILON);
             }
@@ -121,7 +122,7 @@ namespace UIestimator {
             int index = 0;
             for (i = 0; i < dimension; i++) {
                 if (i + 1 < dimension)
-                    index += temp[i] * int(std::pow(double(y_size), double(dimension - i - 1)) + EPSILON);
+                    index += temp[i] * int(cvm::pow(double(y_size), double(dimension - i - 1)) + EPSILON);
                 else
                     index += temp[i];
             }
@@ -139,19 +140,19 @@ namespace UIestimator {
 
     public:
         n_vector() {}
-        n_vector(const std::vector<double> & lowerboundary,   // lowerboundary of x
-            const std::vector<double> & upperboundary,   // upperboundary of
-            const std::vector<double> & width,                // width of x
-            const int y_size,           // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
+        n_vector(const std::vector<double> & lowerboundary_input,   // lowerboundary of x
+            const std::vector<double> & upperboundary_input,   // upperboundary of
+            const std::vector<double> & width_input,                // width of x
+            const int y_size_input,           // size of y, for example, ysize=7, then when x=1, the distribution of y in [-2,4] is considered
             const T & default_value) {         //   the default value of T
 
-            this->width = width;
-            this->dimension = lowerboundary.size();
+            this->width = width_input;
+            this->dimension = lowerboundary_input.size();
 
             x_total_size = 1;
             for (int i = 0; i < dimension; i++) {
-                this->lowerboundary.push_back(lowerboundary[i] - (y_size - 1) / 2 * width[i] - EPSILON);
-                this->upperboundary.push_back(upperboundary[i] + (y_size - 1) / 2 * width[i] + EPSILON);
+                this->lowerboundary.push_back(lowerboundary_input[i] - (y_size_input - 1) / 2 * width_input[i] - EPSILON);
+                this->upperboundary.push_back(upperboundary_input[i] + (y_size_input - 1) / 2 * width_input[i] + EPSILON);
 
                 x_size.push_back(int((this->upperboundary[i] - this->lowerboundary[i]) / this->width[i] + EPSILON));
                 x_total_size *= x_size[i];
@@ -215,26 +216,26 @@ namespace UIestimator {
         UIestimator() {}
 
         //called when (re)start an eabf simulation
-        UIestimator(const std::vector<double> & lowerboundary,
-            const std::vector<double> & upperboundary,
-            const std::vector<double> & width,
-            const std::vector<double> & krestr,                // force constant in eABF
-            const std::string & output_filename,              // the prefix of output files
-            const int output_freq,
-            const bool restart,                              // whether restart from a .count and a .grad file
-            const std::vector<std::string> & input_filename,   // the prefixes of input files
-            const double temperature) {
+        UIestimator(const std::vector<double> & lowerboundary_input,
+            const std::vector<double> & upperboundary_input,
+            const std::vector<double> & width_input,
+            const std::vector<double> & krestr_input,                // force constant in eABF
+            const std::string & output_filename_input,              // the prefix of output files
+            const int output_freq_input,
+            const bool restart_input,                              // whether restart from a .count and a .grad file
+            const std::vector<std::string> & input_filename_input,   // the prefixes of input files
+            const double temperature_input) {
 
             // initialize variables
-            this->lowerboundary = lowerboundary;
-            this->upperboundary = upperboundary;
-            this->width = width;
-            this->krestr = krestr;
-            this->output_filename = output_filename;
-            this->output_freq = output_freq;
-            this->restart = restart;
-            this->input_filename = input_filename;
-            this->temperature = temperature;
+            this->lowerboundary = lowerboundary_input;
+            this->upperboundary = upperboundary_input;
+            this->width = width_input;
+            this->krestr = krestr_input;
+            this->output_filename = output_filename_input;
+            this->output_freq = output_freq_input;
+            this->restart = restart_input;
+            this->input_filename = input_filename_input;
+            this->temperature = temperature_input;
 
             int i, j;
 
@@ -300,7 +301,7 @@ namespace UIestimator {
         ~UIestimator() {}
 
         // called from MD engine every step
-        bool update(const int step, std::vector<double> x, std::vector<double> y) {
+        bool update(cvm::step_number step, std::vector<double> x, std::vector<double> y) {
 
             int i;
 
@@ -431,7 +432,7 @@ namespace UIestimator {
                     loop_flag_y[k] = loop_flag_x[k] - HALF_Y_SIZE * width[k];
                 }
 
-                int j = 0;
+                j = 0;
                 while (j >= 0) {
                     norm += distribution_x_y.get_value(loop_flag_x, loop_flag_y);
                     for (k = 0; k < dimension; k++) {
@@ -672,7 +673,7 @@ namespace UIestimator {
         }
 
         // read input files
-        void read_inputfiles(const std::vector<std::string> input_filename)
+        void read_inputfiles(const std::vector<std::string> filename)
         {
             char sharp;
             double nothing;
@@ -683,11 +684,11 @@ namespace UIestimator {
             std::vector<double> position_temp(dimension, 0);
             std::vector<double> grad_temp(dimension, 0);
             int count_temp = 0;
-            for (i = 0; i < int(input_filename.size()); i++) {
+            for (i = 0; i < int(filename.size()); i++) {
                 int size = 1 , size_temp = 0;
 
-                std::string count_filename = input_filename[i] + ".UI.count";
-                std::string grad_filename = input_filename[i] + ".UI.grad";
+                std::string count_filename = filename[i] + ".UI.count";
+                std::string grad_filename = filename[i] + ".UI.grad";
 
                 std::ifstream count_file(count_filename.c_str(), std::ios::in);
                 std::ifstream grad_file(grad_filename.c_str(), std::ios::in);
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index 3315007b54..eeb7985fec 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -22,7 +22,7 @@ cvm::atom::atom()
   index = -1;
   id = -1;
   mass = 1.0;
-  charge = 1.0;
+  charge = 0.0;
   reset_data();
 }
 
@@ -107,6 +107,8 @@ cvm::atom_group::~atom_group()
     delete fitting_group;
     fitting_group = NULL;
   }
+
+  cvm::main()->unregister_named_atom_group(this);
 }
 
 
@@ -183,10 +185,7 @@ int cvm::atom_group::init()
   // These may be overwritten by parse(), if a name is provided
 
   atoms.clear();
-
-  // TODO: check with proxy whether atom forces etc are available
-  init_ag_requires();
-
+  init_dependencies();
   index = -1;
 
   b_dummy = false;
@@ -207,8 +206,67 @@ int cvm::atom_group::init()
 }
 
 
+int cvm::atom_group::init_dependencies() {
+  size_t i;
+  // Initialize static array once and for all
+  if (features().size() == 0) {
+    for (i = 0; i < f_ag_ntot; i++) {
+      modify_features().push_back(new feature);
+    }
+
+    init_feature(f_ag_active, "active", f_type_dynamic);
+    init_feature(f_ag_center, "translational fit", f_type_static);
+    init_feature(f_ag_rotate, "rotational fit", f_type_static);
+    init_feature(f_ag_fitting_group, "fitting group", f_type_static);
+    init_feature(f_ag_explicit_gradient, "explicit atom gradient", f_type_dynamic);
+    init_feature(f_ag_fit_gradients, "fit gradients", f_type_user);
+    require_feature_self(f_ag_fit_gradients, f_ag_explicit_gradient);
+
+    init_feature(f_ag_atom_forces, "atomic forces", f_type_dynamic);
+
+    // parallel calculation implies that we have at least a scalable center of mass,
+    // but f_ag_scalable is kept as a separate feature to deal with future dependencies
+    init_feature(f_ag_scalable, "scalable group calculation", f_type_static);
+    init_feature(f_ag_scalable_com, "scalable group center of mass calculation", f_type_static);
+    require_feature_self(f_ag_scalable, f_ag_scalable_com);
+
+    // check that everything is initialized
+    for (i = 0; i < colvardeps::f_ag_ntot; i++) {
+      if (is_not_set(i)) {
+        cvm::error("Uninitialized feature " + cvm::to_str(i) + " in " + description);
+      }
+    }
+  }
+
+  // Initialize feature_states for each instance
+  // default as unavailable, not enabled
+  feature_states.reserve(f_ag_ntot);
+  for (i = 0; i < colvardeps::f_ag_ntot; i++) {
+    feature_states.push_back(feature_state(false, false));
+  }
+
+  // Features that are implemented (or not) by all atom groups
+  feature_states[f_ag_active].available = true;
+  // f_ag_scalable_com is provided by the CVC iff it is COM-based
+  feature_states[f_ag_scalable_com].available = false;
+  // TODO make f_ag_scalable depend on f_ag_scalable_com (or something else)
+  feature_states[f_ag_scalable].available = true;
+  feature_states[f_ag_fit_gradients].available = true;
+  feature_states[f_ag_fitting_group].available = true;
+  feature_states[f_ag_explicit_gradient].available = true;
+
+  return COLVARS_OK;
+}
+
+
 int cvm::atom_group::setup()
 {
+  if (atoms_ids.size() == 0) {
+    atoms_ids.reserve(atoms.size());
+    for (cvm::atom_iter ai = atoms.begin(); ai != atoms.end(); ai++) {
+      atoms_ids.push_back(ai->id);
+    }
+  }
   for (cvm::atom_iter ai = atoms.begin(); ai != atoms.end(); ai++) {
     ai->update_mass();
     ai->update_charge();
@@ -237,15 +295,6 @@ void cvm::atom_group::update_total_mass()
 }
 
 
-void cvm::atom_group::reset_mass(std::string &name, int i, int j)
-{
-  update_total_mass();
-  cvm::log("Re-initialized atom group "+name+":"+cvm::to_str(i)+"/"+
-           cvm::to_str(j)+". "+ cvm::to_str(atoms_ids.size())+
-           " atoms: total mass = "+cvm::to_str(total_mass)+".\n");
-}
-
-
 void cvm::atom_group::update_total_charge()
 {
   if (b_dummy) {
@@ -264,6 +313,19 @@ void cvm::atom_group::update_total_charge()
 }
 
 
+void cvm::atom_group::print_properties(std::string const &colvar_name,
+                                       int i, int j)
+{
+  if (cvm::proxy->updated_masses() && cvm::proxy->updated_charges()) {
+    cvm::log("Re-initialized atom group for variable \""+colvar_name+"\":"+
+             cvm::to_str(i)+"/"+
+             cvm::to_str(j)+". "+ cvm::to_str(atoms_ids.size())+
+             " atoms: total mass = "+cvm::to_str(total_mass)+
+             ", total charge = "+cvm::to_str(total_charge)+".\n");
+  }
+}
+
+
 int cvm::atom_group::parse(std::string const &group_conf)
 {
   cvm::log("Initializing atom group \""+key+"\".\n");
@@ -450,10 +512,21 @@ int cvm::atom_group::parse(std::string const &group_conf)
   if (cvm::debug())
     cvm::log("Done initializing atom group \""+key+"\".\n");
 
-  cvm::log("Atom group \""+key+"\" defined, "+
-            cvm::to_str(atoms_ids.size())+" atoms initialized: total mass = "+
-            cvm::to_str(total_mass)+", total charge = "+
-            cvm::to_str(total_charge)+".\n");
+  {
+    std::string init_msg;
+    init_msg.append("Atom group \""+key+"\" defined with "+
+                    cvm::to_str(atoms_ids.size())+" atoms requested");
+    if ((cvm::proxy)->updated_masses()) {
+      init_msg.append(": total mass = "+
+                      cvm::to_str(total_mass));
+      if ((cvm::proxy)->updated_charges()) {
+        init_msg.append(", total charge = "+
+                        cvm::to_str(total_charge));
+      }
+    }
+    init_msg.append(".\n");
+    cvm::log(init_msg);
+  }
 
   if (b_print_atom_ids) {
     cvm::log("Internal definition of the atom group:\n");
@@ -464,7 +537,7 @@ int cvm::atom_group::parse(std::string const &group_conf)
 }
 
 
-int cvm::atom_group::add_atoms_of_group(atom_group const * ag)
+int cvm::atom_group::add_atoms_of_group(atom_group const *ag)
 {
   std::vector<int> const &source_ids = ag->atoms_ids;
 
@@ -696,6 +769,7 @@ int cvm::atom_group::parse_fitting_options(std::string const &group_conf)
           return INPUT_ERROR;
         }
       }
+      enable(f_ag_fitting_group);
     }
 
     atom_group *group_for_fit = fitting_group ? fitting_group : this;
@@ -800,24 +874,24 @@ int cvm::atom_group::create_sorted_ids()
 
   // Sort the internal IDs
   std::list<int> sorted_atoms_ids_list;
-  for (size_t i = 0; i < this->size(); i++) {
+  for (size_t i = 0; i < atoms_ids.size(); i++) {
     sorted_atoms_ids_list.push_back(atoms_ids[i]);
   }
   sorted_atoms_ids_list.sort();
   sorted_atoms_ids_list.unique();
-  if (sorted_atoms_ids_list.size() != this->size()) {
+  if (sorted_atoms_ids_list.size() != atoms_ids.size()) {
     return cvm::error("Error: duplicate atom IDs in atom group? (found " +
                       cvm::to_str(sorted_atoms_ids_list.size()) +
                       " unique atom IDs instead of " +
-                      cvm::to_str(this->size()) + ").\n", BUG_ERROR);
+                      cvm::to_str(atoms_ids.size()) + ").\n", BUG_ERROR);
   }
 
   // Compute map between sorted and unsorted elements
-  sorted_atoms_ids.resize(this->size());
-  sorted_atoms_ids_map.resize(this->size());
+  sorted_atoms_ids.resize(atoms_ids.size());
+  sorted_atoms_ids_map.resize(atoms_ids.size());
   std::list<int>::iterator lsii = sorted_atoms_ids_list.begin();
   size_t ii = 0;
-  for ( ; ii < this->size(); lsii++, ii++) {
+  for ( ; ii < atoms_ids.size(); lsii++, ii++) {
     sorted_atoms_ids[ii] = *lsii;
     size_t const pos = std::find(atoms_ids.begin(), atoms_ids.end(), *lsii) -
       atoms_ids.begin();
@@ -1038,15 +1112,15 @@ int cvm::atom_group::calc_center_of_mass()
 }
 
 
-int cvm::atom_group::calc_dipole(cvm::atom_pos const &com)
+int cvm::atom_group::calc_dipole(cvm::atom_pos const &dipole_center)
 {
   if (b_dummy) {
-    cvm::error("Error: trying to compute the dipole of an empty group.\n", INPUT_ERROR);
-    return COLVARS_ERROR;
+    return cvm::error("Error: trying to compute the dipole "
+                      "of a dummy group.\n", INPUT_ERROR);
   }
   dip.reset();
   for (cvm::atom_const_iter ai = this->begin(); ai != this->end(); ai++) {
-    dip += ai->charge * (ai->pos - com);
+    dip += ai->charge * (ai->pos - dipole_center);
   }
   return COLVARS_OK;
 }
@@ -1056,13 +1130,12 @@ void cvm::atom_group::set_weighted_gradient(cvm::rvector const &grad)
 {
   if (b_dummy) return;
 
-  if (is_enabled(f_ag_scalable)) {
-    scalar_com_gradient = grad;
-    return;
-  }
+  scalar_com_gradient = grad;
 
-  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
-    ai->grad = (ai->mass/total_mass) * grad;
+  if (!is_enabled(f_ag_scalable)) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+      ai->grad = (ai->mass/total_mass) * grad;
+    }
   }
 }
 
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index 0b0dd62c70..9756e0e364 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -17,7 +17,7 @@
 
 
 /// \brief Stores numeric id, mass and all mutable data for an atom,
-/// mostly used by a \link cvc \endlink
+/// mostly used by a \link colvar::cvc \endlink
 ///
 /// This class may be used to keep atomic data such as id, mass,
 /// position and collective variable derivatives) altogether.
@@ -63,7 +63,7 @@ public:
   /// from the \link colvarvalue \endlink class), which is also the
   /// most frequent case. For more complex types of \link
   /// colvarvalue \endlink objects, atomic gradients should be
-  /// defined within the specific \link cvc \endlink
+  /// defined within the specific \link colvar::cvc \endlink
   /// implementation
   cvm::rvector   grad;
 
@@ -100,13 +100,19 @@ public:
   /// Get the latest value of the mass
   inline void update_mass()
   {
-    mass = (cvm::proxy)->get_atom_mass(index);
+    colvarproxy *p = cvm::proxy;
+    if (p->updated_masses()) {
+      mass = p->get_atom_mass(index);
+    }
   }
 
   /// Get the latest value of the charge
   inline void update_charge()
   {
-    charge = (cvm::proxy)->get_atom_charge(index);
+    colvarproxy *p = cvm::proxy;
+    if (p->updated_charges()) {
+      charge = p->get_atom_charge(index);
+    }
   }
 
   /// Get the current position
@@ -145,7 +151,7 @@ public:
 
 
 /// \brief Group of \link atom \endlink objects, mostly used by a
-/// \link cvc \endlink object to gather all atomic data
+/// \link colvar::cvc \endlink object to gather all atomic data
 class colvarmodule::atom_group
   : public colvarparse, public colvardeps
 {
@@ -174,6 +180,9 @@ public:
   /// \brief Set default values for common flags
   int init();
 
+  /// \brief Initialize dependency tree
+  virtual int init_dependencies();
+
   /// \brief Update data required to calculate cvc's
   int setup();
 
@@ -198,16 +207,16 @@ public:
   /// \brief Remove an atom object from this group
   int remove_atom(cvm::atom_iter ai);
 
-  /// \brief Re-initialize the total mass of a group.
+  /// \brief Print the updated the total mass and charge of a group.
   /// This is needed in case the hosting MD code has an option to
   /// change atom masses after their initialization.
-  void reset_mass(std::string &name, int i, int j);
+  void print_properties(std::string const &colvar_name, int i, int j);
 
   /// \brief Implementation of the feature list for atom group
   static std::vector<feature *> ag_features;
 
   /// \brief Implementation of the feature list accessor for atom group
-  virtual const std::vector<feature *> &features()
+  virtual const std::vector<feature *> &features() const
   {
     return ag_features;
   }
@@ -347,15 +356,19 @@ public:
 
   /// Total mass of the atom group
   cvm::real total_mass;
+
+  /// Update the total mass of the atom group
   void update_total_mass();
 
   /// Total charge of the atom group
   cvm::real total_charge;
+
+  /// Update the total mass of the group
   void update_total_charge();
 
   /// \brief Don't apply any force on this group (use its coordinates
   /// only to calculate a colvar)
-  bool        noforce;
+  bool noforce;
 
   /// \brief Get the current positions
   void read_positions();
@@ -423,20 +436,32 @@ public:
   /// \brief Calculate the center of mass of the atomic positions, assuming that
   /// they are already pbc-wrapped
   int calc_center_of_mass();
+
 private:
+
   /// \brief Center of mass
   cvm::atom_pos com;
+
   /// \brief The derivative of a scalar variable with respect to the COM
   // TODO for scalable calculations of more complex variables (e.g. rotation),
   // use a colvarvalue of vectors to hold the entire derivative
   cvm::rvector scalar_com_gradient;
+
 public:
-  /// \brief Return the center of mass of the atomic positions
+
+  /// \brief Return the center of mass (COM) of the atomic positions
   inline cvm::atom_pos center_of_mass() const
   {
     return com;
   }
 
+  /// \brief Return previously gradient of scalar variable with respect to the
+  /// COM
+  inline cvm::rvector center_of_mass_scalar_gradient() const
+  {
+    return scalar_com_gradient;
+  }
+
   /// \brief Return a copy of the current atom positions, shifted by a constant vector
   std::vector<cvm::atom_pos> positions_shifted(cvm::rvector const &shift) const;
 
@@ -444,10 +469,15 @@ public:
   std::vector<cvm::rvector> velocities() const;
 
   ///\brief Calculate the dipole of the atom group around the specified center
-  int calc_dipole(cvm::atom_pos const &com);
+  int calc_dipole(cvm::atom_pos const &dipole_center);
+
 private:
+
+  /// Dipole moment of the atom group
   cvm::rvector dip;
+
 public:
+
   ///\brief Return the (previously calculated) dipole of the atom group
   inline cvm::rvector dipole() const
   {
diff --git a/lib/colvars/colvarbias.cpp b/lib/colvars/colvarbias.cpp
index 9363fcdcb6..724326d3b4 100644
--- a/lib/colvars/colvarbias.cpp
+++ b/lib/colvars/colvarbias.cpp
@@ -17,15 +17,14 @@
 colvarbias::colvarbias(char const *key)
   : bias_type(to_lower_cppstr(key))
 {
-  init_cvb_requires();
-
+  description = "uninitialized " + cvm::to_str(key) + " bias";
+  init_dependencies();
   rank = 1;
 
   has_data = false;
   b_output_energy = false;
   reset();
-  state_file_step = 0;
-  description = "uninitialized " + cvm::to_str(key) + " bias";
+  state_file_step = 0L;
 }
 
 
@@ -76,6 +75,7 @@ int colvarbias::init(std::string const &conf)
       cvm::error("Error: no collective variables specified.\n", INPUT_ERROR);
       return INPUT_ERROR;
     }
+
   } else {
     cvm::log("Reinitializing bias \""+name+"\".\n");
   }
@@ -98,6 +98,70 @@ int colvarbias::init(std::string const &conf)
 }
 
 
+int colvarbias::init_dependencies() {
+  int i;
+  if (features().size() == 0) {
+    for (i = 0; i < f_cvb_ntot; i++) {
+      modify_features().push_back(new feature);
+    }
+
+    init_feature(f_cvb_active, "active", f_type_dynamic);
+    require_feature_children(f_cvb_active, f_cv_active);
+
+    init_feature(f_cvb_awake, "awake", f_type_static);
+    require_feature_self(f_cvb_awake, f_cvb_active);
+
+    init_feature(f_cvb_apply_force, "apply force", f_type_user);
+    require_feature_children(f_cvb_apply_force, f_cv_gradient);
+
+    init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic);
+    require_feature_children(f_cvb_get_total_force, f_cv_total_force);
+
+    init_feature(f_cvb_output_acc_work, "output accumulated work", f_type_user);
+    require_feature_self(f_cvb_output_acc_work, f_cvb_apply_force);
+
+    init_feature(f_cvb_history_dependent, "history-dependent", f_type_static);
+
+    init_feature(f_cvb_time_dependent, "time-dependent", f_type_static);
+
+    init_feature(f_cvb_scalar_variables, "require scalar variables", f_type_static);
+    require_feature_children(f_cvb_scalar_variables, f_cv_scalar);
+
+    init_feature(f_cvb_calc_pmf, "calculate a PMF", f_type_static);
+
+    init_feature(f_cvb_calc_ti_samples, "calculate TI samples", f_type_dynamic);
+    require_feature_self(f_cvb_calc_ti_samples, f_cvb_get_total_force);
+    require_feature_children(f_cvb_calc_ti_samples, f_cv_grid);
+
+    init_feature(f_cvb_write_ti_samples, "write TI samples ", f_type_user);
+    require_feature_self(f_cvb_write_ti_samples, f_cvb_calc_ti_samples);
+
+    init_feature(f_cvb_write_ti_pmf, "write TI PMF", f_type_user);
+    require_feature_self(f_cvb_write_ti_pmf, f_cvb_calc_ti_samples);
+
+    // check that everything is initialized
+    for (i = 0; i < colvardeps::f_cvb_ntot; i++) {
+      if (is_not_set(i)) {
+        cvm::error("Uninitialized feature " + cvm::to_str(i) + " in " + description);
+      }
+    }
+  }
+
+  // Initialize feature_states for each instance
+  feature_states.reserve(f_cvb_ntot);
+  for (i = 0; i < f_cvb_ntot; i++) {
+    feature_states.push_back(feature_state(true, false));
+    // Most features are available, so we set them so
+    // and list exceptions below
+  }
+
+  // only compute TI samples when deriving from colvarbias_ti
+  feature_states[f_cvb_calc_ti_samples].available = false;
+
+  return COLVARS_OK;
+}
+
+
 int colvarbias::reset()
 {
   bias_energy = 0.0;
@@ -217,6 +281,9 @@ int colvarbias::update()
 
 void colvarbias::communicate_forces()
 {
+  if (! is_enabled(f_cvb_apply_force)) {
+    return;
+  }
   size_t i = 0;
   for (i = 0; i < num_variables(); i++) {
     if (cvm::debug()) {
@@ -345,7 +412,8 @@ std::istream & colvarbias::read_state(std::istream &is)
        (set_state_params(conf) != COLVARS_OK) ) {
     cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+
                this->name+"\" at position "+
-               cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n", INPUT_ERROR);
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -355,7 +423,8 @@ std::istream & colvarbias::read_state(std::istream &is)
   if (!read_state_data(is)) {
     cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+
                this->name+"\" at position "+
-               cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n", INPUT_ERROR);
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -365,7 +434,8 @@ std::istream & colvarbias::read_state(std::istream &is)
   if (brace != "}") {
     cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+
                this->name+"\": no matching brace at position "+
-               cvm::to_str(is.tellg())+" in stream.\n");
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n");
     is.setstate(std::ios::failbit);
   }
 
@@ -381,7 +451,8 @@ std::istream & colvarbias::read_state_data_key(std::istream &is, char const *key
        !(key_in == to_lower_cppstr(std::string(key))) ) {
     cvm::error("Error: in reading restart configuration for "+
                bias_type+" bias \""+this->name+"\" at position "+
-               cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n", INPUT_ERROR);
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -640,7 +711,7 @@ int colvarbias_ti::write_output_files()
       cvm::proxy->close_output_stream(ti_count_file_name);
     }
 
-    std::string const ti_grad_file_name(ti_output_prefix+".ti.grad");
+    std::string const ti_grad_file_name(ti_output_prefix+".ti.force");
     os = cvm::proxy->output_stream(ti_grad_file_name);
     if (os) {
       ti_avg_forces->write_multicol(*os);
diff --git a/lib/colvars/colvarbias.h b/lib/colvars/colvarbias.h
index 391826e79e..eac88a7f18 100644
--- a/lib/colvars/colvarbias.h
+++ b/lib/colvars/colvarbias.h
@@ -96,6 +96,9 @@ public:
   /// \brief Parse config string and (re)initialize
   virtual int init(std::string const &conf);
 
+  /// \brief Initialize dependency tree
+  virtual int init_dependencies();
+
   /// \brief Set to zero all mutable data
   virtual int reset();
 
@@ -181,7 +184,7 @@ public:
   static std::vector<feature *> cvb_features;
 
   /// \brief Implementation of the feature list accessor for colvarbias
-  virtual const std::vector<feature *> &features()
+  virtual const std::vector<feature *> &features() const
   {
     return cvb_features;
   }
@@ -220,7 +223,7 @@ protected:
   bool                     has_data;
 
   /// \brief Step number read from the last state file
-  size_t                   state_file_step;
+  cvm::step_number         state_file_step;
 
 };
 
diff --git a/lib/colvars/colvarbias_abf.cpp b/lib/colvars/colvarbias_abf.cpp
index e5edd92ae6..bac021be99 100644
--- a/lib/colvars/colvarbias_abf.cpp
+++ b/lib/colvars/colvarbias_abf.cpp
@@ -191,10 +191,10 @@ int colvarbias_abf::init(std::string const &conf)
       // Projected ABF
       get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0);
       // Parameters for integrating initial (and final) gradient data
-      get_keyval(conf, "integrateInitSteps", integrate_initial_steps, 1e4);
+      get_keyval(conf, "integrateInitMaxIterations", integrate_initial_iterations, 1e4);
       get_keyval(conf, "integrateInitTol", integrate_initial_tol, 1e-6);
       // for updating the integrated PMF on the fly
-      get_keyval(conf, "integrateSteps", integrate_steps, 100);
+      get_keyval(conf, "integrateMaxIterations", integrate_iterations, 100);
       get_keyval(conf, "integrateTol", integrate_tol, 1e-4);
     }
   } else {
@@ -366,10 +366,10 @@ int colvarbias_abf::update()
     if ( b_integrate ) {
       if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) {
         cvm::real err;
-        int iter = pmf->integrate(integrate_steps, integrate_tol, err);
-        if ( iter == integrate_steps ) {
+        int iter = pmf->integrate(integrate_iterations, integrate_tol, err);
+        if ( iter == integrate_iterations ) {
           cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol)
-            + " in " + cvm::to_str(integrate_steps)
+            + " in " + cvm::to_str(integrate_iterations)
             + " steps. Residual error: " +  cvm::to_str(err));
         }
         pmf->set_zero_minimum(); // TODO: do this only when necessary
@@ -597,7 +597,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app
   if (b_integrate) {
     // Do numerical integration (to high precision) and output a PMF
     cvm::real err;
-    pmf->integrate(integrate_initial_steps, integrate_initial_tol, err);
+    pmf->integrate(integrate_initial_iterations, integrate_initial_tol, err);
     pmf->set_zero_minimum();
 
     std::string  pmf_out_name = prefix + ".pmf";
@@ -661,7 +661,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool app
       // Do numerical integration (to high precision) and output a PMF
       cvm::real err;
       czar_pmf->set_div();
-      czar_pmf->integrate(integrate_initial_steps, integrate_initial_tol, err);
+      czar_pmf->integrate(integrate_initial_iterations, integrate_initial_tol, err);
       czar_pmf->set_zero_minimum();
 
       std::string  czar_pmf_out_name = prefix + ".czar.pmf";
diff --git a/lib/colvars/colvarbias_abf.h b/lib/colvars/colvarbias_abf.h
index 52bf2df210..4bcc149da5 100644
--- a/lib/colvars/colvarbias_abf.h
+++ b/lib/colvars/colvarbias_abf.h
@@ -27,9 +27,13 @@ class colvarbias_abf : public colvarbias {
 
 public:
 
+  /// Constructor for ABF bias
   colvarbias_abf(char const *key);
+  /// Initializer for ABF bias
   virtual int init(std::string const &conf);
+  /// Default destructor for ABF bias
   virtual ~colvarbias_abf();
+  /// Per-timestep update of ABF bias
   virtual int update();
 
 private:
@@ -40,11 +44,17 @@ private:
   /// Base filename(s) for reading previous gradient data (replaces data from restart file)
   std::vector<std::string> input_prefix;
 
+  /// Adapt the bias at each time step (as opposed to keeping it constant)?
   bool    update_bias;
+  /// Use normalized definition of PMF for distance functions? (flat at long distances)
+  /// by including the Jacobian term separately of the recorded PMF
   bool    hide_Jacobian;
+  /// Integrate gradients into a PMF on output
   bool    b_integrate;
 
+  /// Number of samples per bin before applying the full biasing force
   size_t  full_samples;
+  /// Number of samples per bin before applying a scaled-down biasing force
   size_t  min_samples;
   /// frequency for updating output files
   int     output_freq;
@@ -52,6 +62,7 @@ private:
   bool    b_history_files;
   /// Write CZAR output file for stratified eABF (.zgrad)
   bool    b_czar_window_file;
+  /// Number of timesteps between recording data in history files (if non-zero)
   size_t  history_freq;
   /// Umbrella Integration estimator of free energy from eABF
   UIestimator::UIestimator eabf_UI;
@@ -63,25 +74,30 @@ private:
   /// Frequency for updating pABF PMF (if zero, pABF is not used)
   int   pabf_freq;
   /// Max number of CG iterations for integrating PMF at startup and for file output
-  int       integrate_initial_steps;
+  int       integrate_initial_iterations;
   /// Tolerance for integrating PMF at startup and for file output
   cvm::real integrate_initial_tol;
   /// Max number of CG iterations for integrating PMF at on-the-fly pABF updates
-  int       integrate_steps;
+  int       integrate_iterations;
   /// Tolerance for integrating PMF at on-the-fly pABF updates
   cvm::real integrate_tol;
 
-  /// Cap the biasing force to be applied?
+  /// Cap the biasing force to be applied? (option maxForce)
   bool                    cap_force;
+  /// Maximum force to be applied
   std::vector<cvm::real>  max_force;
 
-  // Frequency for updating 2D gradients
-  int integrate_freq;
-
   // Internal data and methods
 
-  std::vector<int>  bin, force_bin, z_bin;
-  gradient_t    system_force, applied_force;
+  /// Current bin in sample grid
+  std::vector<int>  bin;
+  /// Current bin in force grid
+  std::vector<int> force_bin;
+  /// Cuurent bin in "actual" coordinate, when running extended Lagrangian dynamics
+  std::vector<int> z_bin;
+
+  /// Measured instantaneous system force
+  gradient_t system_force;
 
   /// n-dim grid of free energy gradients
   colvar_grid_gradient  *gradients;
@@ -118,7 +134,7 @@ private:
   // shared ABF
   bool    shared_on;
   size_t  shared_freq;
-  int     shared_last_step;
+  cvm::step_number shared_last_step;
   // Share between replicas -- may be called independently of update
   virtual int replica_share();
 
diff --git a/lib/colvars/colvarbias_histogram.h b/lib/colvars/colvarbias_histogram.h
index b9c1b49950..23565caa5c 100644
--- a/lib/colvars/colvarbias_histogram.h
+++ b/lib/colvars/colvarbias_histogram.h
@@ -37,7 +37,7 @@ protected:
   std::string out_name, out_name_dx;
   size_t output_freq;
 
-  /// If one or more of the variables are \link type_vector \endlink, treat them as arrays of this length
+  /// If one or more of the variables are \link colvarvalue::type_vector \endlink, treat them as arrays of this length
   size_t colvar_array_size;
   /// If colvar_array_size is larger than 1, weigh each one by this number before accumulating the histogram
   std::vector<cvm::real> weights;
diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp
index f3ae3631a0..27781ec733 100644
--- a/lib/colvars/colvarbias_meta.cpp
+++ b/lib/colvars/colvarbias_meta.cpp
@@ -11,7 +11,6 @@
 #include <sstream>
 #include <fstream>
 #include <iomanip>
-#include <cmath>
 #include <algorithm>
 
 // used to set the absolute path of a replica file
@@ -39,6 +38,8 @@ colvarbias_meta::colvarbias_meta(char const *key)
   new_hills_begin = hills.end();
   hills_traj_os = NULL;
   replica_hills_os = NULL;
+
+  ebmeta_equil_steps = 0L;
 }
 
 
@@ -61,7 +62,7 @@ int colvarbias_meta::init(std::string const &conf)
     enable(f_cvb_history_dependent);
   }
 
-  get_keyval(conf, "hillWidth", hill_width, std::sqrt(2.0 * PI) / 2.0);
+  get_keyval(conf, "hillWidth", hill_width, cvm::sqrt(2.0 * PI) / 2.0);
   cvm::log("Half-widths of the Gaussian hills (sigma's):\n");
   for (size_t i = 0; i < num_variables(); i++) {
     cvm::log(variables(i)->name+std::string(": ")+
@@ -201,6 +202,7 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf)
     }
     target_dist = new colvar_grid_scalar();
     target_dist->init_from_colvars(colvars);
+    std::string target_dist_file;
     get_keyval(conf, "targetdistfile", target_dist_file);
     std::ifstream targetdiststream(target_dist_file.c_str());
     target_dist->read_multicol(targetdiststream);
@@ -221,9 +223,9 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf)
     }
     // normalize target distribution and multiply by effective volume = exp(differential entropy)
     target_dist->multiply_constant(1.0/target_dist->integral());
-    cvm::real volume = std::exp(target_dist->entropy());
+    cvm::real volume = cvm::exp(target_dist->entropy());
     target_dist->multiply_constant(volume);
-    get_keyval(conf, "ebMetaEquilSteps", ebmeta_equil_steps, 0);
+    get_keyval(conf, "ebMetaEquilSteps", ebmeta_equil_steps, ebmeta_equil_steps);
   }
 
   return COLVARS_OK;
@@ -291,7 +293,7 @@ colvarbias_meta::create_hill(colvarbias_meta::hill const &h)
     // need to be computed analytically when the colvar returns
     // off-grid
     cvm::real const min_dist = hills_energy->bin_distance_from_boundaries(h.centers, true);
-    if (min_dist < (3.0 * std::floor(hill_width)) + 1.0) {
+    if (min_dist < (3.0 * cvm::floor(hill_width)) + 1.0) {
       hills_off_grid.push_back(h);
     }
   }
@@ -387,7 +389,7 @@ int colvarbias_meta::update_grid_params()
       // first of all, expand the grids, if specified
       bool changed_grids = false;
       int const min_buffer =
-        (3 * (size_t) std::floor(hill_width)) + 1;
+        (3 * (size_t) cvm::floor(hill_width)) + 1;
 
       std::vector<int>         new_sizes(hills_energy->sizes());
       std::vector<colvarvalue> new_lower_boundaries(hills_energy->lower_boundaries);
@@ -492,9 +494,9 @@ int colvarbias_meta::update_bias()
 
     if (ebmeta) {
       hills_scale *= 1.0/target_dist->value(target_dist->get_colvars_index());
-      if(cvm::step_absolute() <= long(ebmeta_equil_steps)) {
+      if(cvm::step_absolute() <= ebmeta_equil_steps) {
         cvm::real const hills_lambda =
-          (cvm::real(long(ebmeta_equil_steps) - cvm::step_absolute())) /
+          (cvm::real(ebmeta_equil_steps - cvm::step_absolute())) /
           (cvm::real(ebmeta_equil_steps));
         hills_scale = hills_lambda + (1-hills_lambda)*hills_scale;
       }
@@ -508,7 +510,7 @@ int colvarbias_meta::update_bias()
       } else {
         calc_hills(new_hills_begin, hills.end(), hills_energy_sum_here);
       }
-      hills_scale *= std::exp(-1.0*hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
+      hills_scale *= cvm::exp(-1.0*hills_energy_sum_here/(bias_temperature*cvm::boltzmann()));
     }
 
     switch (comm) {
@@ -710,7 +712,7 @@ void colvarbias_meta::calc_hills(colvarbias_meta::hill_iter      h_first,
       // set it to zero if the exponent is more negative than log(1.0E-05)
       h->value(0.0);
     } else {
-      h->value(std::exp(-0.5*cv_sqdev));
+      h->value(cvm::exp(-0.5*cv_sqdev));
     }
     energy += h->energy();
   }
@@ -904,7 +906,7 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter  h_first
 
   for (hill_iter h = h_first; h != h_last; h++) {
     cvm::real const min_dist = hills_energy->bin_distance_from_boundaries(h->centers, true);
-    if (min_dist < (3.0 * std::floor(hill_width)) + 1.0) {
+    if (min_dist < (3.0 * cvm::floor(hill_width)) + 1.0) {
       hills_off_grid.push_back(*h);
     }
   }
@@ -1427,8 +1429,8 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
     return is;
   }
 
-  size_t h_it;
-  get_keyval(data, "step", h_it, 0, parse_silent);
+  cvm::step_number h_it;
+  get_keyval(data, "step", h_it, 0L, parse_silent);
   if (h_it <= state_file_step) {
     if (cvm::debug())
       cvm::log("Skipping a hill older than the state file for metadynamics bias \""+
@@ -1457,7 +1459,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
 
   std::vector<cvm::real> h_widths(num_variables());
   get_keyval(data, "widths", h_widths,
-             std::vector<cvm::real>(num_variables(), (std::sqrt(2.0 * PI) / 2.0)),
+             std::vector<cvm::real>(num_variables(), (cvm::sqrt(2.0 * PI) / 2.0)),
              parse_silent);
 
   std::string h_replica = "";
@@ -1482,7 +1484,7 @@ std::istream & colvarbias_meta::read_hill(std::istream &is)
     // be computed analytically
     cvm::real const min_dist =
       hills_energy->bin_distance_from_boundaries((hills.back()).centers, true);
-    if (min_dist < (3.0 * std::floor(hill_width)) + 1.0) {
+    if (min_dist < (3.0 * cvm::floor(hill_width)) + 1.0) {
       hills_off_grid.push_back(hills.back());
     }
   }
diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h
index 78b2d35d41..0ba2bef1c3 100644
--- a/lib/colvars/colvarbias_meta.h
+++ b/lib/colvars/colvarbias_meta.h
@@ -19,8 +19,8 @@
 #include "colvargrid.h"
 
 /// Metadynamics bias (implementation of \link colvarbias \endlink)
-class colvarbias_meta 
-  : public virtual colvarbias, 
+class colvarbias_meta
+  : public virtual colvarbias,
     public virtual colvarbias_ti
 {
 
@@ -174,12 +174,14 @@ protected:
   /// \brief Biasing temperature in well-tempered metadynamics
   cvm::real  bias_temperature;
 
-  // EBmeta parameters
+  /// Ensemble-biased metadynamics (EBmeta) flag
   bool       ebmeta;
+
+  /// Target distribution for EBmeta
   colvar_grid_scalar* target_dist;
-  std::string target_dist_file;
-  cvm::real target_dist_volume;
-  size_t ebmeta_equil_steps;
+
+  /// Number of equilibration steps for EBmeta
+  cvm::step_number ebmeta_equil_steps;
 
 
   /// \brief Try to read the restart information by allocating new
@@ -285,7 +287,7 @@ public:
   friend class colvarbias_meta;
 
   /// Time step at which this hill was added
-  size_t      it;
+  cvm::step_number it;
 
   /// Identity of the replica who added this hill (only in multiple replica simulations)
   std::string replica;
@@ -296,9 +298,9 @@ public:
   /// replica (optional) Identity of the replica which creates the
   /// hill
   inline hill(cvm::real             const &W_in,
-               std::vector<colvar *>       &cv,
-               cvm::real             const &hill_width,
-               std::string           const &replica_in = "")
+              std::vector<colvar *>       &cv,
+              cvm::real             const &hill_width,
+              std::string           const &replica_in = "")
     : sW(1.0),
       W(W_in),
       centers(cv.size()),
@@ -325,11 +327,11 @@ public:
   /// weight Weight of the hill \param centers Center of the hill
   /// \param widths Width of the hill around centers \param replica
   /// (optional) Identity of the replica which creates the hill
-  inline hill(size_t                    const &it_in,
-               cvm::real                 const &W_in,
-               std::vector<colvarvalue>  const &centers_in,
-               std::vector<cvm::real>    const &widths_in,
-               std::string               const &replica_in = "")
+  inline hill(cvm::step_number          const &it_in,
+              cvm::real                 const &W_in,
+              std::vector<colvarvalue>  const &centers_in,
+              std::vector<cvm::real>    const &widths_in,
+              std::string               const &replica_in = "")
     : sW(1.0),
       W(W_in),
       centers(centers_in),
diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp
index 2daf7a0876..90588f5a1f 100644
--- a/lib/colvars/colvarbias_restraint.cpp
+++ b/lib/colvars/colvarbias_restraint.cpp
@@ -7,8 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-#include <cmath>
-
 #include "colvarmodule.h"
 #include "colvarproxy.h"
 #include "colvarvalue.h"
@@ -179,7 +177,7 @@ int colvarbias_restraint_k::change_configuration(std::string const &conf)
 colvarbias_restraint_moving::colvarbias_restraint_moving(char const *key)
 {
   target_nstages = 0;
-  target_nsteps = 0;
+  target_nsteps = 0L;
   stage = 0;
   acc_work = 0.0;
   b_chg_centers = false;
@@ -241,8 +239,8 @@ int colvarbias_restraint_moving::set_state_params(std::string const &conf)
 {
   if (b_chg_centers || b_chg_force_k) {
     if (target_nstages) {
-      if (!get_keyval(conf, "stage", stage))
-        cvm::error("Error: current stage is missing from the restart.\n");
+      get_keyval(conf, "stage", stage, stage,
+                 colvarparse::parse_restart | colvarparse::parse_required);
     }
   }
   return COLVARS_OK;
@@ -436,13 +434,13 @@ int colvarbias_restraint_centers_moving::set_state_params(std::string const &con
   colvarbias_restraint::set_state_params(conf);
 
   if (b_chg_centers) {
-    //    cvm::log ("Reading the updated restraint centers from the restart.\n");
-    if (!get_keyval(conf, "centers", colvar_centers))
-      cvm::error("Error: restraint centers are missing from the restart.\n");
-    if (is_enabled(f_cvb_output_acc_work)) {
-      if (!get_keyval(conf, "accumulatedWork", acc_work))
-        cvm::error("Error: accumulatedWork is missing from the restart.\n");
-    }
+    get_keyval(conf, "centers", colvar_centers, colvar_centers,
+               colvarparse::parse_restart | colvarparse::parse_required);
+  }
+
+  if (is_enabled(f_cvb_output_acc_work)) {
+    get_keyval(conf, "accumulatedWork", acc_work, acc_work,
+               colvarparse::parse_restart | colvarparse::parse_required);
   }
 
   return COLVARS_OK;
@@ -563,7 +561,7 @@ int colvarbias_restraint_k_moving::update()
           lambda = 0.0;
         }
         force_k = starting_force_k + (target_force_k - starting_force_k)
-          * std::pow(lambda, force_k_exp);
+          * cvm::pow(lambda, force_k_exp);
           cvm::log("Restraint " + this->name + ", stage " + cvm::to_str(stage)
                   + " : lambda = " + cvm::to_str(lambda)
                   + ", k = " + cvm::to_str(force_k));
@@ -585,7 +583,7 @@ int colvarbias_restraint_k_moving::update()
         for (size_t i = 0; i < num_variables(); i++) {
           dU_dk += d_restraint_potential_dk(i);
         }
-        restraint_FE += force_k_exp * std::pow(lambda, force_k_exp - 1.0)
+        restraint_FE += force_k_exp * cvm::pow(lambda, force_k_exp - 1.0)
           * (target_force_k - starting_force_k) * dU_dk;
       }
 
@@ -608,7 +606,7 @@ int colvarbias_restraint_k_moving::update()
             lambda = cvm::real(stage) / cvm::real(target_nstages);
           }
           force_k = starting_force_k + (target_force_k - starting_force_k)
-            * std::pow(lambda, force_k_exp);
+            * cvm::pow(lambda, force_k_exp);
           cvm::log("Restraint " + this->name + ", stage " + cvm::to_str(stage)
                   + " : lambda = " + cvm::to_str(lambda)
                   + ", k = " + cvm::to_str(force_k));
@@ -622,7 +620,7 @@ int colvarbias_restraint_k_moving::update()
       lambda = cvm::real(cvm::step_absolute()) / cvm::real(target_nsteps);
       cvm::real const force_k_old = force_k;
       force_k = starting_force_k + (target_force_k - starting_force_k)
-        * std::pow(lambda, force_k_exp);
+        * cvm::pow(lambda, force_k_exp);
       force_k_incr = force_k - force_k_old;
     }
   }
@@ -672,13 +670,13 @@ int colvarbias_restraint_k_moving::set_state_params(std::string const &conf)
   colvarbias_restraint::set_state_params(conf);
 
   if (b_chg_force_k) {
-    //    cvm::log ("Reading the updated force constant from the restart.\n");
-    if (!get_keyval(conf, "forceConstant", force_k, force_k))
-      cvm::error("Error: force constant is missing from the restart.\n");
-    if (is_enabled(f_cvb_output_acc_work)) {
-      if (!get_keyval(conf, "accumulatedWork", acc_work))
-        cvm::error("Error: accumulatedWork is missing from the restart.\n");
-    }
+    get_keyval(conf, "forceConstant", force_k, force_k,
+               colvarparse::parse_restart | colvarparse::parse_required);
+  }
+
+  if (is_enabled(f_cvb_output_acc_work)) {
+    get_keyval(conf, "accumulatedWork", acc_work, acc_work,
+               colvarparse::parse_restart | colvarparse::parse_required);
   }
 
   return COLVARS_OK;
@@ -719,7 +717,8 @@ std::istream & colvarbias_restraint::read_state(std::istream &is)
        (set_state_params(conf) != COLVARS_OK) ) {
     cvm::error("Error: in reading state configuration for \""+bias_type+"\" bias \""+
                this->name+"\" at position "+
-               cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n", INPUT_ERROR);
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -729,7 +728,8 @@ std::istream & colvarbias_restraint::read_state(std::istream &is)
   if (!read_state_data(is)) {
     cvm::error("Error: in reading state data for \""+bias_type+"\" bias \""+
                this->name+"\" at position "+
-               cvm::to_str(is.tellg())+" in stream.\n", INPUT_ERROR);
+               cvm::to_str(static_cast<size_t>(is.tellg()))+
+               " in stream.\n", INPUT_ERROR);
     is.clear();
     is.seekg(start_pos, std::ios::beg);
     is.setstate(std::ios::failbit);
@@ -740,7 +740,7 @@ std::istream & colvarbias_restraint::read_state(std::istream &is)
     cvm::log("brace = "+brace+"\n");
     cvm::error("Error: corrupt restart information for \""+bias_type+"\" bias \""+
                this->name+"\": no matching brace at position "+
-               cvm::to_str(is.tellg())+" in stream.\n");
+               cvm::to_str(static_cast<size_t>(is.tellg()))+" in stream.\n");
     is.setstate(std::ios::failbit);
   }
 
@@ -787,11 +787,11 @@ int colvarbias_restraint_harmonic::init(std::string const &conf)
   colvarbias_restraint_k_moving::init(conf);
 
   for (size_t i = 0; i < num_variables(); i++) {
-    if (variables(i)->width != 1.0)
-      cvm::log("The force constant for colvar \""+variables(i)->name+
-               "\" will be rescaled to "+
-               cvm::to_str(force_k / (variables(i)->width * variables(i)->width))+
-               " according to the specified width.\n");
+    cvm::real const w = variables(i)->width;
+    cvm::log("The force constant for colvar \""+variables(i)->name+
+             "\" will be rescaled to "+
+             cvm::to_str(force_k/(w*w))+
+             " according to the specified width ("+cvm::to_str(w)+").\n");
   }
 
   return COLVARS_OK;
@@ -1014,7 +1014,7 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf)
                  INPUT_ERROR);
       return INPUT_ERROR;
     }
-    force_k = std::sqrt(lower_wall_k * upper_wall_k);
+    force_k = cvm::sqrt(lower_wall_k * upper_wall_k);
     // transform the two constants to relative values using gemetric mean as ref
     // to preserve force_k if provided as single parameter
     // (allow changing both via force_k)
@@ -1037,25 +1037,21 @@ int colvarbias_restraint_harmonic_walls::init(std::string const &conf)
 
   if (lower_walls.size() > 0) {
     for (i = 0; i < num_variables(); i++) {
-      if (variables(i)->width != 1.0)
-        cvm::log("The lower wall force constant for colvar \""+
-                 variables(i)->name+
-                 "\" will be rescaled to "+
-                 cvm::to_str(lower_wall_k * force_k /
-                             (variables(i)->width * variables(i)->width))+
-                 " according to the specified width.\n");
+      cvm::real const w = variables(i)->width;
+      cvm::log("The lower wall force constant for colvar \""+
+               variables(i)->name+"\" will be rescaled to "+
+               cvm::to_str(lower_wall_k * force_k / (w*w))+
+               " according to the specified width ("+cvm::to_str(w)+").\n");
     }
   }
 
   if (upper_walls.size() > 0) {
     for (i = 0; i < num_variables(); i++) {
-      if (variables(i)->width != 1.0)
-        cvm::log("The upper wall force constant for colvar \""+
-                 variables(i)->name+
-                 "\" will be rescaled to "+
-                 cvm::to_str(upper_wall_k * force_k /
-                             (variables(i)->width * variables(i)->width))+
-                 " according to the specified width.\n");
+      cvm::real const w = variables(i)->width;
+      cvm::log("The upper wall force constant for colvar \""+
+               variables(i)->name+"\" will be rescaled to "+
+               cvm::to_str(upper_wall_k * force_k / (w*w))+
+               " according to the specified width ("+cvm::to_str(w)+").\n");
     }
   }
 
@@ -1225,11 +1221,11 @@ int colvarbias_restraint_linear::init(std::string const &conf)
                  INPUT_ERROR);
       return INPUT_ERROR;
     }
-    if (variables(i)->width != 1.0)
-      cvm::log("The force constant for colvar \""+variables(i)->name+
-               "\" will be rescaled to "+
-               cvm::to_str(force_k / variables(i)->width)+
-               " according to the specified width.\n");
+    cvm::real const w = variables(i)->width;
+    cvm::log("The force constant for colvar \""+variables(i)->name+
+             "\" will be rescaled to "+
+             cvm::to_str(force_k / w)+
+             " according to the specified width ("+cvm::to_str(w)+").\n");
   }
 
   return COLVARS_OK;
@@ -1367,6 +1363,7 @@ colvarbias_restraint_histogram::colvarbias_restraint_histogram(char const *key)
 int colvarbias_restraint_histogram::init(std::string const &conf)
 {
   colvarbias::init(conf);
+  enable(f_cvb_apply_force);
 
   get_keyval(conf, "lowerBoundary", lower_boundary, lower_boundary);
   get_keyval(conf, "upperBoundary", upper_boundary, upper_boundary);
@@ -1390,7 +1387,7 @@ int colvarbias_restraint_histogram::init(std::string const &conf)
   cvm::real const nbins = (upper_boundary - lower_boundary) / width;
   int const nbins_round = (int)(nbins);
 
-  if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
+  if (cvm::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
     cvm::log("Warning: grid interval ("+
              cvm::to_str(lower_boundary, cvm::cv_width, cvm::cv_prec)+" - "+
              cvm::to_str(upper_boundary, cvm::cv_width, cvm::cv_prec)+
@@ -1440,7 +1437,7 @@ int colvarbias_restraint_histogram::init(std::string const &conf)
     }
   }
   cvm::real const ref_integral = ref_p.sum() * width;
-  if (std::fabs(ref_integral - 1.0) > 1.0e-03) {
+  if (cvm::fabs(ref_integral - 1.0) > 1.0e-03) {
     cvm::log("Reference distribution not normalized, normalizing to unity.\n");
     ref_p /= ref_integral;
   }
@@ -1471,7 +1468,7 @@ int colvarbias_restraint_histogram::update()
     vector_size += variables(icv)->value().size();
   }
 
-  cvm::real const norm = 1.0/(std::sqrt(2.0*PI)*gaussian_width*vector_size);
+  cvm::real const norm = 1.0/(cvm::sqrt(2.0*PI)*gaussian_width*vector_size);
 
   // calculate the histogram
   p.reset();
@@ -1482,7 +1479,7 @@ int colvarbias_restraint_histogram::update()
       size_t igrid;
       for (igrid = 0; igrid < p.size(); igrid++) {
         cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
-        p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+        p[igrid] += norm * cvm::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
                                     (2.0 * gaussian_width * gaussian_width));
       }
     } else if (cv.type() == colvarvalue::type_vector) {
@@ -1492,7 +1489,7 @@ int colvarbias_restraint_histogram::update()
         size_t igrid;
         for (igrid = 0; igrid < p.size(); igrid++) {
           cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
-          p[igrid] += norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+          p[igrid] += norm * cvm::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
                                       (2.0 * gaussian_width * gaussian_width));
         }
       }
@@ -1523,7 +1520,7 @@ int colvarbias_restraint_histogram::update()
       for (igrid = 0; igrid < p.size(); igrid++) {
         cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
         force += force_k_cv * p_diff[igrid] *
-          norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+          norm * cvm::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
                           (2.0 * gaussian_width * gaussian_width)) *
           (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width));
       }
@@ -1536,7 +1533,7 @@ int colvarbias_restraint_histogram::update()
         for (igrid = 0; igrid < p.size(); igrid++) {
           cvm::real const x_grid = (lower_boundary + (igrid+0.5)*width);
           force += force_k_cv * p_diff[igrid] *
-            norm * std::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
+            norm * cvm::exp(-1.0 * (x_grid - cv_value) * (x_grid - cv_value) /
                             (2.0 * gaussian_width * gaussian_width)) *
             (-1.0 * (x_grid - cv_value) / (gaussian_width * gaussian_width));
         }
@@ -1550,7 +1547,7 @@ int colvarbias_restraint_histogram::update()
 }
 
 
-std::ostream & colvarbias_restraint_histogram::write_restart(std::ostream &os)
+int colvarbias_restraint_histogram::write_output_files()
 {
   if (b_write_histogram) {
     std::string file_name(cvm::output_prefix()+"."+this->name+".hist.dat");
@@ -1558,6 +1555,9 @@ std::ostream & colvarbias_restraint_histogram::write_restart(std::ostream &os)
     *os << "# " << cvm::wrap_string(variables(0)->name, cvm::cv_width)
         << "  " << "p(" << cvm::wrap_string(variables(0)->name, cvm::cv_width-3)
         << ")\n";
+
+    os->setf(std::ios::fixed, std::ios::floatfield);
+
     size_t igrid;
     for (igrid = 0; igrid < p.size(); igrid++) {
       cvm::real const x_grid = (lower_boundary + (igrid+1)*width);
@@ -1572,13 +1572,7 @@ std::ostream & colvarbias_restraint_histogram::write_restart(std::ostream &os)
     }
     cvm::proxy->close_output_stream(file_name);
   }
-  return os;
-}
-
-
-std::istream & colvarbias_restraint_histogram::read_restart(std::istream &is)
-{
-  return is;
+  return COLVARS_OK;
 }
 
 
diff --git a/lib/colvars/colvarbias_restraint.h b/lib/colvars/colvarbias_restraint.h
index 3ee999c262..6493f7f16b 100644
--- a/lib/colvars/colvarbias_restraint.h
+++ b/lib/colvars/colvarbias_restraint.h
@@ -132,7 +132,7 @@ protected:
 
   /// \brief Number of steps required to reach the target force constant
   /// or restraint centers
-  long target_nsteps;
+  cvm::step_number target_nsteps;
 
   /// \brief Accumulated work (computed when outputAccumulatedWork == true)
   cvm::real acc_work;
@@ -328,8 +328,7 @@ public:
 
   virtual int update();
 
-  virtual std::istream & read_restart(std::istream &is);
-  virtual std::ostream & write_restart(std::ostream &os);
+  virtual int write_output_files();
   virtual std::ostream & write_traj_label(std::ostream &os);
   virtual std::ostream & write_traj(std::ostream &os);
 
diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp
index cb272eed05..3075ed82ca 100644
--- a/lib/colvars/colvarcomp.cpp
+++ b/lib/colvars/colvarcomp.cpp
@@ -20,7 +20,8 @@ colvar::cvc::cvc()
     b_periodic(false),
     b_try_scalable(true)
 {
-  init_cvc_requires();
+  description = "uninitialized colvar component";
+  init_dependencies();
   sup_coeff = 1.0;
   period = 0.0;
   wrap_center = 0.0;
@@ -33,7 +34,8 @@ colvar::cvc::cvc(std::string const &conf)
     b_periodic(false),
     b_try_scalable(true)
 {
-  init_cvc_requires();
+  description = "uninitialized colvar component";
+  init_dependencies();
   sup_coeff = 1.0;
   period = 0.0;
   wrap_center = 0.0;
@@ -176,6 +178,100 @@ cvm::atom_group *colvar::cvc::parse_group(std::string const &conf,
 }
 
 
+int colvar::cvc::init_dependencies() {
+  size_t i;
+  // Initialize static array once and for all
+  if (features().size() == 0) {
+    for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
+      modify_features().push_back(new feature);
+    }
+
+    init_feature(f_cvc_active, "active", f_type_dynamic);
+//     The dependency below may become useful if we use dynamic atom groups
+//     require_feature_children(f_cvc_active, f_ag_active);
+
+    init_feature(f_cvc_scalar, "scalar", f_type_static);
+
+    init_feature(f_cvc_gradient, "gradient", f_type_dynamic);
+
+    init_feature(f_cvc_explicit_gradient, "explicit gradient", f_type_static);
+    require_feature_children(f_cvc_explicit_gradient, f_ag_explicit_gradient);
+
+    init_feature(f_cvc_inv_gradient, "inverse gradient", f_type_dynamic);
+    require_feature_self(f_cvc_inv_gradient, f_cvc_gradient);
+
+    init_feature(f_cvc_debug_gradient, "debug gradient", f_type_user);
+    require_feature_self(f_cvc_debug_gradient, f_cvc_gradient);
+    require_feature_self(f_cvc_debug_gradient, f_cvc_explicit_gradient);
+
+    init_feature(f_cvc_Jacobian, "Jacobian derivative", f_type_dynamic);
+    require_feature_self(f_cvc_Jacobian, f_cvc_inv_gradient);
+
+    init_feature(f_cvc_com_based, "depends on group centers of mass", f_type_static);
+
+    init_feature(f_cvc_pbc_minimum_image, "use minimum-image distances with PBCs", f_type_user);
+
+    // Compute total force on first site only to avoid unwanted
+    // coupling to other colvars (see e.g. Ciccotti et al., 2005)
+    init_feature(f_cvc_one_site_total_force, "compute total force from one group", f_type_user);
+    require_feature_self(f_cvc_one_site_total_force, f_cvc_com_based);
+
+    init_feature(f_cvc_scalable, "scalable calculation", f_type_static);
+    require_feature_self(f_cvc_scalable, f_cvc_scalable_com);
+
+    init_feature(f_cvc_scalable_com, "scalable calculation of centers of mass", f_type_static);
+    require_feature_self(f_cvc_scalable_com, f_cvc_com_based);
+
+
+    // TODO only enable this when f_ag_scalable can be turned on for a pre-initialized group
+    // require_feature_children(f_cvc_scalable, f_ag_scalable);
+    // require_feature_children(f_cvc_scalable_com, f_ag_scalable_com);
+
+    // check that everything is initialized
+    for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
+      if (is_not_set(i)) {
+        cvm::error("Uninitialized feature " + cvm::to_str(i) + " in " + description);
+      }
+    }
+  }
+
+  // Initialize feature_states for each instance
+  // default as available, not enabled
+  // except dynamic features which default as unavailable
+  feature_states.reserve(f_cvc_ntot);
+  for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
+    bool avail = is_dynamic(i) ? false : true;
+    feature_states.push_back(feature_state(avail, false));
+  }
+
+  // Features that are implemented by all cvcs by default
+  // Each cvc specifies what other features are available
+  feature_states[f_cvc_active].available = true;
+  feature_states[f_cvc_gradient].available = true;
+
+  // CVCs are enabled from the start - get disabled based on flags
+  enable(f_cvc_active);
+  // feature_states[f_cvc_active].enabled = true;
+
+  // Explicit gradients are implemented in mosts CVCs. Exceptions must be specified explicitly.
+  // feature_states[f_cvc_explicit_gradient].enabled = true;
+  enable(f_cvc_explicit_gradient);
+
+  // Use minimum-image distances by default
+  // feature_states[f_cvc_pbc_minimum_image].enabled = true;
+  enable(f_cvc_pbc_minimum_image);
+
+  // Features that are implemented by default if their requirements are
+  feature_states[f_cvc_one_site_total_force].available = true;
+
+  // Features That are implemented only for certain simulation engine configurations
+  feature_states[f_cvc_scalable_com].available = (cvm::proxy->scalable_group_coms() == COLVARS_OK);
+  feature_states[f_cvc_scalable].available = feature_states[f_cvc_scalable_com].available;
+
+  return COLVARS_OK;
+}
+
+
 int colvar::cvc::setup()
 {
   description = "cvc " + name;
@@ -192,6 +288,7 @@ colvar::cvc::~cvc()
   }
 }
 
+
 void colvar::cvc::read_data()
 {
   size_t ig;
@@ -214,6 +311,66 @@ void colvar::cvc::read_data()
 }
 
 
+std::vector<std::vector<int> > colvar::cvc::get_atom_lists()
+{
+  std::vector<std::vector<int> > lists;
+
+  std::vector<cvm::atom_group *>::iterator agi = atom_groups.begin();
+  for ( ; agi != atom_groups.end(); ++agi) {
+    (*agi)->create_sorted_ids();
+    lists.push_back((*agi)->sorted_ids());
+    if ((*agi)->is_enabled(f_ag_fitting_group) && (*agi)->is_enabled(f_ag_fit_gradients)) {
+      cvm::atom_group &fg = *((*agi)->fitting_group);
+      fg.create_sorted_ids();
+      lists.push_back(fg.sorted_ids());
+    }
+  }
+  return lists;
+}
+
+
+void colvar::cvc::collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients)
+{
+  // Coefficient: d(a * x^n) = a * n * x^(n-1) * dx
+  cvm::real coeff = sup_coeff * cvm::real(sup_np) *
+    cvm::integer_power(value().real_value, sup_np-1);
+
+  for (size_t j = 0; j < atom_groups.size(); j++) {
+
+    cvm::atom_group &ag = *(atom_groups[j]);
+
+    // If necessary, apply inverse rotation to get atomic
+    // gradient in the laboratory frame
+    if (ag.b_rotate) {
+      cvm::rotation const rot_inv = ag.rot.inverse();
+
+      for (size_t k = 0; k < ag.size(); k++) {
+        size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                    ag[k].id) - atom_ids.begin();
+        atomic_gradients[a] += coeff * rot_inv.rotate(ag[k].grad);
+      }
+
+    } else {
+
+      for (size_t k = 0; k < ag.size(); k++) {
+        size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                    ag[k].id) - atom_ids.begin();
+        atomic_gradients[a] += coeff * ag[k].grad;
+      }
+    }
+    if (ag.is_enabled(f_ag_fitting_group) && ag.is_enabled(f_ag_fit_gradients)) {
+      cvm::atom_group const &fg = *(ag.fitting_group);
+      for (size_t k = 0; k < fg.size(); k++) {
+        size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                    fg[k].id) - atom_ids.begin();
+        // fit gradients are in the unrotated (simulation) frame
+        atomic_gradients[a] += coeff * fg.fit_gradients[k];
+      }
+    }
+  }
+}
+
+
 void colvar::cvc::calc_force_invgrads()
 {
   cvm::error("Error: calculation of inverse gradients is not implemented "
@@ -306,8 +463,8 @@ void colvar::cvc::debug_gradients()
         cvm::log("dx(interp) = "+cvm::to_str(dx_pred,
                               21, 14)+"\n");
         cvm::log("|dx(actual) - dx(interp)|/|dx(actual)| = "+
-                  cvm::to_str(std::fabs(x_1 - x_0 - dx_pred) /
-                              std::fabs(x_1 - x_0), 12, 5)+"\n");
+                  cvm::to_str(cvm::fabs(x_1 - x_0 - dx_pred) /
+                              cvm::fabs(x_1 - x_0), 12, 5)+"\n");
       }
     }
 
@@ -341,8 +498,8 @@ void colvar::cvc::debug_gradients()
           cvm::log("dx(interp) = "+cvm::to_str (dx_pred,
                                 21, 14)+"\n");
           cvm::log ("|dx(actual) - dx(interp)|/|dx(actual)| = "+
-                    cvm::to_str(std::fabs (x_1 - x_0 - dx_pred) /
-                                std::fabs (x_1 - x_0),
+                    cvm::to_str(cvm::fabs (x_1 - x_0 - dx_pred) /
+                                cvm::fabs (x_1 - x_0),
                                 12, 5)+
                     ".\n");
         }
@@ -378,7 +535,7 @@ colvarvalue colvar::cvc::dist2_rgrad(colvarvalue const &x1,
 }
 
 
-void colvar::cvc::wrap(colvarvalue &x) const
+void colvar::cvc::wrap(colvarvalue &x_unwrapped) const
 {
   return;
 }
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 1a6df3771e..f615680ba6 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -27,12 +27,12 @@
 
 /// \brief Colvar component (base class for collective variables)
 ///
-/// A \link cvc \endlink object (or an object of a
+/// A \link colvar::cvc \endlink object (or an object of a
 /// cvc-derived class) implements the calculation of a collective
 /// variable, its gradients and any other related physical quantities
 /// that depend on microscopic degrees of freedom.
 ///
-/// No restriction is set to what kind of calculation a \link cvc \endlink
+/// No restriction is set to what kind of calculation a \link colvar::cvc \endlink
 /// object performs (usually an analytical function of atomic coordinates).
 /// The only constraints are that: \par
 ///
@@ -42,9 +42,9 @@
 ///   alike, and allows an automatic selection of the applicable algorithms.
 ///
 /// - The object provides an implementation \link apply_force() \endlink to
-///   apply forces to atoms.  Typically, one or more \link cvm::atom_group
+///   apply forces to atoms.  Typically, one or more \link colvarmodule::atom_group
 ///   \endlink objects are used, but this is not a requirement for as long as
-///   the \link cvc \endlink object communicates with the simulation program.
+///   the \link colvar::cvc \endlink object communicates with the simulation program.
 ///
 /// <b> If you wish to implement a new collective variable component, you
 /// should write your own class by inheriting directly from \link
@@ -75,9 +75,9 @@ public:
   /// \brief Description of the type of collective variable
   ///
   /// Normally this string is set by the parent \link colvar \endlink
-  /// object within its constructor, when all \link cvc \endlink
+  /// object within its constructor, when all \link colvar::cvc \endlink
   /// objects are initialized; therefore the main "config string"
-  /// constructor does not need to define it.  If a \link cvc
+  /// constructor does not need to define it.  If a \link colvar::cvc
   /// \endlink is initialized and/or a different constructor is used,
   /// this variable definition should be set within the constructor.
   std::string function_type;
@@ -109,6 +109,9 @@ public:
   /// cvc \endlink
   virtual int init(std::string const &conf);
 
+  /// \brief Initialize dependency tree
+  virtual int init_dependencies();
+
   /// \brief Within the constructor, make a group parse its own
   /// options from the provided configuration string
   /// Returns reference to new group
@@ -122,7 +125,7 @@ public:
   /// \brief After construction, set data related to dependency handling
   int setup();
 
-  /// \brief Default constructor (used when \link cvc \endlink
+  /// \brief Default constructor (used when \link colvar::cvc \endlink
   /// objects are declared within other ones)
   cvc();
 
@@ -133,7 +136,7 @@ public:
   static std::vector<feature *> cvc_features;
 
   /// \brief Implementation of the feature list accessor for colvar
-  virtual const std::vector<feature *> &features()
+  virtual const std::vector<feature *> &features() const
   {
     return cvc_features;
   }
@@ -148,6 +151,9 @@ public:
     cvc_features.clear();
   }
 
+  /// \brief Get vector of vectors of atom IDs for all atom groups
+  virtual std::vector<std::vector<int> > get_atom_lists();
+
   /// \brief Obtain data needed for the calculation for the backend
   virtual void read_data();
 
@@ -164,6 +170,10 @@ public:
   /// \brief Calculate finite-difference gradients alongside the analytical ones, for each Cartesian component
   virtual void debug_gradients();
 
+  /// \brief Calculate atomic gradients and add them to the corresponding item in gradient vector
+  /// May be overridden by CVCs that do not store their gradients in the classic way, see dihedPC
+  virtual void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients);
+
   /// \brief Calculate the total force from the system using the
   /// inverse atomic gradients
   virtual void calc_force_invgrads();
@@ -237,7 +247,7 @@ public:
                                   colvarvalue const &x2) const;
 
   /// \brief Wrap value (for periodic/symmetric cvcs)
-  virtual void wrap(colvarvalue &x) const;
+  virtual void wrap(colvarvalue &x_unwrapped) const;
 
   /// \brief Pointers to all atom groups, to let colvars collect info
   /// e.g. atomic gradients
@@ -246,7 +256,7 @@ public:
   /// \brief Store a pointer to new atom group, and list as child for dependencies
   inline void register_atom_group(cvm::atom_group *ag) {
     atom_groups.push_back(ag);
-    add_child((colvardeps *) ag);
+    add_child(ag);
   }
 
   /// \brief Whether or not this CVC will be computed in parallel whenever possible
@@ -415,7 +425,7 @@ public:
   virtual colvarvalue dist2_rgrad(colvarvalue const &x1,
                                   colvarvalue const &x2) const;
   /// \brief Redefined to make use of the user-provided period
-  virtual void wrap(colvarvalue &x) const;
+  virtual void wrap(colvarvalue &x_unwrapped) const;
 };
 
 
@@ -474,7 +484,7 @@ public:
   virtual colvarvalue dist2_rgrad(colvarvalue const &x1,
                                   colvarvalue const &x2) const;
   /// Redefined to handle the 2*PI periodicity
-  virtual void wrap(colvarvalue &x) const;
+  virtual void wrap(colvarvalue &x_unwrapped) const;
 };
 
 
@@ -559,6 +569,35 @@ public:
 
 
 
+/// \brief Colvar component:  dipole magnitude of a molecule
+class colvar::dipole_magnitude
+  : public colvar::cvc
+{
+protected:
+  /// Dipole atom group
+  cvm::atom_group  *atoms;
+  cvm::atom_pos dipoleV;
+public:
+  /// Initialize by parsing the configuration
+  dipole_magnitude (std::string const &conf);
+  dipole_magnitude (cvm::atom const &a1);
+  dipole_magnitude();
+  virtual inline ~dipole_magnitude() {}
+  virtual void calc_value();
+  virtual void calc_gradients();
+  //virtual void calc_force_invgrads();
+  //virtual void calc_Jacobian_derivative();
+  virtual void apply_force (colvarvalue const &force);
+  virtual cvm::real dist2 (colvarvalue const &x1,
+                           colvarvalue const &x2) const;
+  virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+  virtual colvarvalue dist2_rgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+};
+
+
+
 /// \brief Colvar component: Radius of gyration of an atom group
 /// (colvarvalue::type_scalar type, range [0:*))
 class colvar::gyration
@@ -818,7 +857,7 @@ public:
   virtual colvarvalue dist2_rgrad(colvarvalue const &x1,
                                   colvarvalue const &x2) const;
   /// Redefined to handle the 2*PI periodicity
-  virtual void wrap(colvarvalue &x) const;
+  virtual void wrap(colvarvalue &x_unwrapped) const;
 };
 
 
@@ -1002,7 +1041,7 @@ public:
          cvm::atom const &donor,
          cvm::real r0, int en, int ed);
   h_bond();
-  virtual ~h_bond();
+  virtual ~h_bond() {}
   virtual void calc_value();
   virtual void calc_gradients();
   virtual void apply_force(colvarvalue const &force);
@@ -1090,6 +1129,8 @@ public:
   virtual ~alpha_angles();
   void calc_value();
   void calc_gradients();
+  /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs
+  void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients);
   void apply_force(colvarvalue const &force);
   virtual cvm::real dist2(colvarvalue const &x1,
                           colvarvalue const &x2) const;
@@ -1120,6 +1161,8 @@ public:
   virtual  ~dihedPC();
   void calc_value();
   void calc_gradients();
+  /// Re-implementation of cvc::collect_gradients() to carry over atomic gradients of sub-cvcs
+  void collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients);
   void apply_force(colvarvalue const &force);
   virtual cvm::real dist2(colvarvalue const &x1,
                           colvarvalue const &x2) const;
@@ -1159,6 +1202,7 @@ public:
 
   orientation(std::string const &conf);
   orientation();
+  virtual int init(std::string const &conf);
   virtual ~orientation() {}
   virtual void calc_value();
   virtual void calc_gradients();
@@ -1183,6 +1227,7 @@ public:
 
   orientation_angle(std::string const &conf);
   orientation_angle();
+  virtual int init(std::string const &conf);
   virtual ~orientation_angle() {}
   virtual void calc_value();
   virtual void calc_gradients();
@@ -1207,6 +1252,7 @@ public:
 
   orientation_proj(std::string const &conf);
   orientation_proj();
+  virtual int init(std::string const &conf);
   virtual ~orientation_proj() {}
   virtual void calc_value();
   virtual void calc_gradients();
@@ -1234,6 +1280,7 @@ public:
 
   tilt(std::string const &conf);
   tilt();
+  virtual int init(std::string const &conf);
   virtual ~tilt() {}
   virtual void calc_value();
   virtual void calc_gradients();
@@ -1261,6 +1308,7 @@ public:
 
   spin_angle(std::string const &conf);
   spin_angle();
+  virtual int init(std::string const &conf);
   virtual ~spin_angle() {}
   virtual void calc_value();
   virtual void calc_gradients();
@@ -1275,7 +1323,7 @@ public:
   virtual colvarvalue dist2_rgrad(colvarvalue const &x1,
                                   colvarvalue const &x2) const;
   /// Redefined to handle the 2*PI periodicity
-  virtual void wrap(colvarvalue &x) const;
+  virtual void wrap(colvarvalue &x_unwrapped) const;
 };
 
 
diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp
index 9f879a4c41..97fb23b181 100644
--- a/lib/colvars/colvarcomp_angles.cpp
+++ b/lib/colvars/colvarcomp_angles.cpp
@@ -11,9 +11,6 @@
 #include "colvar.h"
 #include "colvarcomp.h"
 
-#include <cmath>
-
-
 
 colvar::angle::angle(std::string const &conf)
   : cvc(conf)
@@ -77,14 +74,14 @@ void colvar::angle::calc_value()
 
   cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
 
-  x.real_value = (180.0/PI) * std::acos(cos_theta);
+  x.real_value = (180.0/PI) * cvm::acos(cos_theta);
 }
 
 
 void colvar::angle::calc_gradients()
 {
   cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
-  cvm::real const dxdcos = -1.0 / std::sqrt(1.0 - cos_theta*cos_theta);
+  cvm::real const dxdcos = -1.0 / cvm::sqrt(1.0 - cos_theta*cos_theta);
 
   dxdr1 = (180.0/PI) * dxdcos *
     (1.0/r21l) * ( r23/r23l + (-1.0) * cos_theta * r21/r21l );
@@ -126,7 +123,7 @@ void colvar::angle::calc_Jacobian_derivative()
   // det(J) = (2 pi) r^2 * sin(theta)
   // hence Jd = cot(theta)
   const cvm::real theta = x.real_value * PI / 180.0;
-  jd = PI / 180.0 * (theta != 0.0 ? std::cos(theta) / std::sin(theta) : 0.0);
+  jd = PI / 180.0 * (theta != 0.0 ? cvm::cos(theta) / cvm::sin(theta) : 0.0);
 }
 
 
@@ -202,7 +199,7 @@ void colvar::dipole_angle::calc_value()
 
   cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
 
-  x.real_value = (180.0/PI) * std::acos(cos_theta);
+  x.real_value = (180.0/PI) * cvm::acos(cos_theta);
 }
 
 //to be implemented
@@ -212,7 +209,7 @@ void colvar::dipole_angle::calc_value()
 void colvar::dipole_angle::calc_gradients()
 {
   cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
-  cvm::real const dxdcos = -1.0 / std::sqrt(1.0 - cos_theta*cos_theta);
+  cvm::real const dxdcos = -1.0 / cvm::sqrt(1.0 - cos_theta*cos_theta);
 
   dxdr1 = (180.0/PI) * dxdcos *
   (1.0/r21l)* (r23/r23l + (-1.0) * cos_theta * r21/r21l );
@@ -346,7 +343,7 @@ void colvar::dihedral::calc_value()
   cvm::real const cos_phi = n1 * n2;
   cvm::real const sin_phi = n1 * r34 * r23.norm();
 
-  x.real_value = (180.0/PI) * std::atan2(sin_phi, cos_phi);
+  x.real_value = (180.0/PI) * cvm::atan2(sin_phi, cos_phi);
   this->wrap(x);
 }
 
@@ -368,7 +365,7 @@ void colvar::dihedral::calc_gradients()
   rB = 1.0/rB;
   B *= rB;
 
-  if (std::fabs(sin_phi) > 0.1) {
+  if (cvm::fabs(sin_phi) > 0.1) {
     rA = 1.0/rA;
     A *= rA;
     cvm::rvector const dcosdA = rA*(cos_phi*A-B);
@@ -440,8 +437,8 @@ void colvar::dihedral::calc_force_invgrads()
   cvm::real const dot1 = u23 * u12;
   cvm::real const dot4 = u23 * u34;
 
-  cvm::real const fact1 = d12 * std::sqrt(1.0 - dot1 * dot1);
-  cvm::real const fact4 = d34 * std::sqrt(1.0 - dot4 * dot4);
+  cvm::real const fact1 = d12 * cvm::sqrt(1.0 - dot1 * dot1);
+  cvm::real const fact4 = d34 * cvm::sqrt(1.0 - dot4 * dot4);
 
   group1->read_total_forces();
   if (is_enabled(f_cvc_one_site_total_force)) {
@@ -508,19 +505,17 @@ colvarvalue colvar::dihedral::dist2_rgrad(colvarvalue const &x1,
 }
 
 
-void colvar::dihedral::wrap(colvarvalue &x) const
+void colvar::dihedral::wrap(colvarvalue &x_unwrapped) const
 {
-  if ((x.real_value - wrap_center) >= 180.0) {
-    x.real_value -= 360.0;
+  if ((x_unwrapped.real_value - wrap_center) >= 180.0) {
+    x_unwrapped.real_value -= 360.0;
     return;
   }
 
-  if ((x.real_value - wrap_center) < -180.0) {
-    x.real_value += 360.0;
+  if ((x_unwrapped.real_value - wrap_center) < -180.0) {
+    x_unwrapped.real_value += 360.0;
     return;
   }
-
-  return;
 }
 
 
@@ -548,8 +543,8 @@ void colvar::polar_theta::calc_value()
   cvm::rvector pos = atoms->center_of_mass();
   r = atoms->center_of_mass().norm();
   // Internal values of theta and phi are radians
-  theta = (r > 0.) ? std::acos(pos.z / r) : 0.;
-  phi = std::atan2(pos.y, pos.x);
+  theta = (r > 0.) ? cvm::acos(pos.z / r) : 0.;
+  phi = cvm::atan2(pos.y, pos.x);
   x.real_value = (180.0/PI) * theta;
 }
 
@@ -560,9 +555,9 @@ void colvar::polar_theta::calc_gradients()
     atoms->set_weighted_gradient(cvm::rvector(0., 0., 0.));
   else
     atoms->set_weighted_gradient(cvm::rvector(
-      (180.0/PI) *  std::cos(theta) * std::cos(phi) / r,
-      (180.0/PI) *  std::cos(theta) * std::sin(phi) / r,
-      (180.0/PI) * -std::sin(theta) / r));
+      (180.0/PI) *  cvm::cos(theta) * cvm::cos(phi) / r,
+      (180.0/PI) *  cvm::cos(theta) * cvm::sin(phi) / r,
+      (180.0/PI) * -cvm::sin(theta) / r));
 }
 
 
@@ -602,8 +597,8 @@ void colvar::polar_phi::calc_value()
   cvm::rvector pos = atoms->center_of_mass();
   r = atoms->center_of_mass().norm();
   // Internal values of theta and phi are radians
-  theta = (r > 0.) ? std::acos(pos.z / r) : 0.;
-  phi = std::atan2(pos.y, pos.x);
+  theta = (r > 0.) ? cvm::acos(pos.z / r) : 0.;
+  phi = cvm::atan2(pos.y, pos.x);
   x.real_value = (180.0/PI) * phi;
 }
 
@@ -611,8 +606,8 @@ void colvar::polar_phi::calc_value()
 void colvar::polar_phi::calc_gradients()
 {
   atoms->set_weighted_gradient(cvm::rvector(
-    (180.0/PI) * -std::sin(phi) / (r*std::sin(theta)),
-    (180.0/PI) *  std::cos(phi) / (r*std::sin(theta)),
+    (180.0/PI) * -cvm::sin(phi) / (r*cvm::sin(theta)),
+    (180.0/PI) *  cvm::cos(phi) / (r*cvm::sin(theta)),
     0.));
 }
 
@@ -653,15 +648,15 @@ colvarvalue colvar::polar_phi::dist2_rgrad(colvarvalue const &x1,
 }
 
 
-void colvar::polar_phi::wrap(colvarvalue &x) const
+void colvar::polar_phi::wrap(colvarvalue &x_unwrapped) const
 {
-  if ((x.real_value - wrap_center) >= 180.0) {
-    x.real_value -= 360.0;
+  if ((x_unwrapped.real_value - wrap_center) >= 180.0) {
+    x_unwrapped.real_value -= 360.0;
     return;
   }
 
-  if ((x.real_value - wrap_center) < -180.0) {
-    x.real_value += 360.0;
+  if ((x_unwrapped.real_value - wrap_center) < -180.0) {
+    x_unwrapped.real_value += 360.0;
     return;
   }
 
diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp
index ec53391ef5..059b0c825b 100644
--- a/lib/colvars/colvarcomp_coordnums.cpp
+++ b/lib/colvars/colvarcomp_coordnums.cpp
@@ -7,8 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-#include <cmath>
-
 #include "colvarmodule.h"
 #include "colvarparse.h"
 #include "colvaratoms.h"
@@ -102,6 +100,12 @@ colvar::coordnum::coordnum(std::string const &conf)
   group1 = parse_group(conf, "group1");
   group2 = parse_group(conf, "group2");
 
+  if (group1 == NULL || group2 == NULL) {
+    cvm::error("Error: failed to initialize atom groups.\n",
+                INPUT_ERROR);
+    return;
+  }
+
   if (int atom_number = cvm::atom_group::overlap(*group1, *group2)) {
     cvm::error("Error: group1 and group2 share a common atom (number: " +
                cvm::to_str(atom_number) + ")\n", INPUT_ERROR);
@@ -408,12 +412,6 @@ colvar::h_bond::h_bond()
 }
 
 
-colvar::h_bond::~h_bond()
-{
-  delete atom_groups[0];
-}
-
-
 void colvar::h_bond::calc_value()
 {
   int const flags = coordnum::ef_null;
@@ -655,8 +653,6 @@ colvar::groupcoordnum::groupcoordnum()
 
 void colvar::groupcoordnum::calc_value()
 {
-  cvm::rvector const r0_vec(0.0); // TODO enable the flag?
-
   // create fake atoms to hold the com coordinates
   cvm::atom group1_com_atom;
   cvm::atom group2_com_atom;
@@ -680,8 +676,6 @@ void colvar::groupcoordnum::calc_value()
 
 void colvar::groupcoordnum::calc_gradients()
 {
-  cvm::rvector const r0_vec(0.0); // TODO enable the flag?
-
   cvm::atom group1_com_atom;
   cvm::atom group2_com_atom;
   group1_com_atom.pos = group1->center_of_mass();
diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp
index a2b1a5cd23..d9cd9d55e4 100644
--- a/lib/colvars/colvarcomp_distances.cpp
+++ b/lib/colvars/colvarcomp_distances.cpp
@@ -7,8 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-#include <cmath>
-
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
@@ -102,7 +100,7 @@ colvar::distance_vec::distance_vec(std::string const &conf)
 {
   function_type = "distance_vec";
   enable(f_cvc_com_based);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_3vector);
 }
 
@@ -112,7 +110,7 @@ colvar::distance_vec::distance_vec()
 {
   function_type = "distance_vec";
   enable(f_cvc_com_based);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_3vector);
 }
 
@@ -320,7 +318,7 @@ cvm::real colvar::distance_z::dist2(colvarvalue const &x1,
 {
   cvm::real diff = x1.real_value - x2.real_value;
   if (b_periodic) {
-    cvm::real shift = std::floor(diff/period + 0.5);
+    cvm::real shift = cvm::floor(diff/period + 0.5);
     diff -= shift * period;
   }
   return diff * diff;
@@ -332,7 +330,7 @@ colvarvalue colvar::distance_z::dist2_lgrad(colvarvalue const &x1,
 {
   cvm::real diff = x1.real_value - x2.real_value;
   if (b_periodic) {
-    cvm::real shift = std::floor(diff/period + 0.5);
+    cvm::real shift = cvm::floor(diff/period + 0.5);
     diff -= shift * period;
   }
   return 2.0 * diff;
@@ -344,22 +342,23 @@ colvarvalue colvar::distance_z::dist2_rgrad(colvarvalue const &x1,
 {
   cvm::real diff = x1.real_value - x2.real_value;
   if (b_periodic) {
-    cvm::real shift = std::floor(diff/period + 0.5);
+    cvm::real shift = cvm::floor(diff/period + 0.5);
     diff -= shift * period;
   }
   return (-2.0) * diff;
 }
 
 
-void colvar::distance_z::wrap(colvarvalue &x) const
+void colvar::distance_z::wrap(colvarvalue &x_unwrapped) const
 {
   if (!b_periodic) {
     // don't wrap if the period has not been set
     return;
   }
 
-  cvm::real shift = std::floor((x.real_value - wrap_center) / period + 0.5);
-  x.real_value -= shift * period;
+  cvm::real shift =
+    cvm::floor((x_unwrapped.real_value - wrap_center) / period + 0.5);
+  x_unwrapped.real_value -= shift * period;
   return;
 }
 
@@ -481,7 +480,7 @@ colvar::distance_dir::distance_dir(std::string const &conf)
 {
   function_type = "distance_dir";
   enable(f_cvc_com_based);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_unit3vector);
 }
 
@@ -491,7 +490,7 @@ colvar::distance_dir::distance_dir()
 {
   function_type = "distance_dir";
   enable(f_cvc_com_based);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_unit3vector);
 }
 
@@ -629,7 +628,7 @@ void colvar::distance_inv::calc_value()
   }
 
   x.real_value *= 1.0 / cvm::real(group1->size() * group2->size());
-  x.real_value = std::pow(x.real_value, -1.0/cvm::real(exponent));
+  x.real_value = cvm::pow(x.real_value, -1.0/cvm::real(exponent));
 
   cvm::real const dxdsum = (-1.0/(cvm::real(exponent))) *
     cvm::integer_power(x.real_value, exponent+1) /
@@ -671,7 +670,7 @@ colvar::distance_pairs::distance_pairs(std::string const &conf)
   group2 = parse_group(conf, "group2");
 
   x.type(colvarvalue::type_vector);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.vector1d_value.resize(group1->size() * group2->size());
 }
 
@@ -679,7 +678,7 @@ colvar::distance_pairs::distance_pairs(std::string const &conf)
 colvar::distance_pairs::distance_pairs()
 {
   function_type = "distance_pairs";
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_vector);
 }
 
@@ -747,6 +746,63 @@ void colvar::distance_pairs::apply_force(colvarvalue const &force)
 
 
 
+colvar::dipole_magnitude::dipole_magnitude(std::string const &conf)
+  : cvc(conf)
+{
+  function_type = "dipole_magnitude";
+  atoms = parse_group(conf, "atoms");
+  init_total_force_params(conf);
+  x.type(colvarvalue::type_scalar);
+}
+
+
+colvar::dipole_magnitude::dipole_magnitude(cvm::atom const &a1)
+{
+  atoms = new cvm::atom_group(std::vector<cvm::atom>(1, a1));
+  register_atom_group(atoms);
+  x.type(colvarvalue::type_scalar);
+}
+
+
+colvar::dipole_magnitude::dipole_magnitude()
+{
+  function_type = "dipole_magnitude";
+  x.type(colvarvalue::type_scalar);
+}
+
+
+void colvar::dipole_magnitude::calc_value()
+{
+  cvm::atom_pos const atomsCom = atoms->center_of_mass();
+  atoms->calc_dipole(atomsCom);
+  dipoleV = atoms->dipole();
+  x.real_value = dipoleV.norm();
+}
+
+
+void colvar::dipole_magnitude::calc_gradients()
+{
+  cvm::real const aux1 = atoms->total_charge/atoms->total_mass;
+  cvm::atom_pos const dipVunit = dipoleV.unit();
+
+  for (cvm::atom_iter ai = atoms->begin(); ai != atoms->end(); ai++) {
+    ai->grad = (ai->charge - aux1*ai->mass) * dipVunit;
+  }
+}
+
+
+void colvar::dipole_magnitude::apply_force(colvarvalue const &force)
+{
+  if (!atoms->noforce) {
+    atoms->apply_colvar_force(force.real_value);
+  }
+}
+
+
+simple_scalar_dist_functions(dipole_magnitude)
+
+
+
 colvar::gyration::gyration(std::string const &conf)
   : cvc(conf)
 {
@@ -782,7 +838,7 @@ void colvar::gyration::calc_value()
   for (cvm::atom_iter ai = atoms->begin(); ai != atoms->end(); ai++) {
     x.real_value += (ai->pos).norm2();
   }
-  x.real_value = std::sqrt(x.real_value / cvm::real(atoms->size()));
+  x.real_value = cvm::sqrt(x.real_value / cvm::real(atoms->size()));
 }
 
 
@@ -1029,7 +1085,7 @@ void colvar::rmsd::calc_value()
     x.real_value += ((*atoms)[ia].pos - ref_pos[ia]).norm2();
   }
   x.real_value /= cvm::real(atoms->size()); // MSD
-  x.real_value = std::sqrt(x.real_value);
+  x.real_value = cvm::sqrt(x.real_value);
 }
 
 
@@ -1405,7 +1461,7 @@ void colvar::eigenvector::calc_Jacobian_derivative()
     }
   }
 
-  jd.real_value = sum * std::sqrt(eigenvec_invnorm2);
+  jd.real_value = sum * cvm::sqrt(eigenvec_invnorm2);
 }
 
 
@@ -1436,7 +1492,7 @@ colvar::cartesian::cartesian(std::string const &conf)
   }
 
   x.type(colvarvalue::type_vector);
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.vector1d_value.resize(atoms->size() * axes.size());
 }
 
diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp
index 91e47f13d9..b9f9c60cdb 100644
--- a/lib/colvars/colvarcomp_protein.cpp
+++ b/lib/colvars/colvarcomp_protein.cpp
@@ -7,8 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-#include <cmath>
-
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
@@ -27,7 +25,7 @@ colvar::alpha_angles::alpha_angles(std::string const &conf)
     cvm::log("Initializing alpha_angles object.\n");
 
   function_type = "alpha_angles";
-  enable(f_cvc_implicit_gradient);
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 
   std::string segment_id;
@@ -118,7 +116,7 @@ colvar::alpha_angles::alpha_angles()
   : cvc()
 {
   function_type = "alpha_angles";
-  enable(f_cvc_implicit_gradient);
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -133,6 +131,8 @@ colvar::alpha_angles::~alpha_angles()
     delete hb.back();
     hb.pop_back();
   }
+  // Our references to atom groups have become invalid now that children cvcs are deleted
+  atom_groups.clear();
 }
 
 
@@ -191,6 +191,58 @@ void colvar::alpha_angles::calc_gradients()
 }
 
 
+void colvar::alpha_angles::collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients)
+{
+  cvm::real cvc_coeff = sup_coeff * cvm::real(sup_np) * cvm::integer_power(value().real_value, sup_np-1);
+
+  if (theta.size()) {
+    cvm::real const theta_norm = (1.0-hb_coeff) / cvm::real(theta.size());
+
+    for (size_t i = 0; i < theta.size(); i++) {
+      cvm::real const t = ((theta[i])->value().real_value-theta_ref)/theta_tol;
+      cvm::real const f = ( (1.0 - (t*t)) /
+                            (1.0 - (t*t*t*t)) );
+      cvm::real const dfdt =
+        1.0/(1.0 - (t*t*t*t)) *
+        ( (-2.0 * t) + (-1.0*f)*(-4.0 * (t*t*t)) );
+
+      // Coeficient of this CVC's gradient in the colvar gradient, times coefficient of this
+      // angle's gradient in the CVC's gradient
+      cvm::real const coeff = cvc_coeff * theta_norm * dfdt * (1.0/theta_tol);
+
+      for (size_t j = 0; j < theta[i]->atom_groups.size(); j++) {
+        cvm::atom_group &ag = *(theta[i]->atom_groups[j]);
+        for (size_t k = 0; k < ag.size(); k++) {
+          size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                      ag[k].id) - atom_ids.begin();
+          atomic_gradients[a] += coeff * ag[k].grad;
+        }
+      }
+    }
+  }
+
+  if (hb.size()) {
+
+    cvm::real const hb_norm = hb_coeff / cvm::real(hb.size());
+
+    for (size_t i = 0; i < hb.size(); i++) {
+      // Coeficient of this CVC's gradient in the colvar gradient, times coefficient of this
+      // hbond's gradient in the CVC's gradient
+      cvm::real const coeff = cvc_coeff * 0.5 * hb_norm;
+
+      for (size_t j = 0; j < hb[i]->atom_groups.size(); j++) {
+        cvm::atom_group &ag = *(hb[i]->atom_groups[j]);
+        for (size_t k = 0; k < ag.size(); k++) {
+          size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                      ag[k].id) - atom_ids.begin();
+          atomic_gradients[a] += coeff * ag[k].grad;
+        }
+      }
+    }
+  }
+}
+
+
 void colvar::alpha_angles::apply_force(colvarvalue const &force)
 {
 
@@ -242,7 +294,8 @@ colvar::dihedPC::dihedPC(std::string const &conf)
     cvm::log("Initializing dihedral PC object.\n");
 
   function_type = "dihedPC";
-  enable(f_cvc_implicit_gradient);
+  // Supported through references to atom groups of children cvcs
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 
   std::string segment_id;
@@ -372,7 +425,8 @@ colvar::dihedPC::dihedPC()
   : cvc()
 {
   function_type = "dihedPC";
-  enable(f_cvc_implicit_gradient);
+  // Supported through references to atom groups of children cvcs
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -383,6 +437,8 @@ colvar::dihedPC::~dihedPC()
     delete theta.back();
     theta.pop_back();
   }
+  // Our references to atom groups have become invalid now that children cvcs are deleted
+  atom_groups.clear();
 }
 
 
@@ -392,8 +448,8 @@ void colvar::dihedPC::calc_value()
   for (size_t i = 0; i < theta.size(); i++) {
     theta[i]->calc_value();
     cvm::real const t = (PI / 180.) * theta[i]->value().real_value;
-    x.real_value += coeffs[2*i  ] * std::cos(t)
-                  + coeffs[2*i+1] * std::sin(t);
+    x.real_value += coeffs[2*i  ] * cvm::cos(t)
+                  + coeffs[2*i+1] * cvm::sin(t);
   }
 }
 
@@ -406,12 +462,35 @@ void colvar::dihedPC::calc_gradients()
 }
 
 
+void colvar::dihedPC::collect_gradients(std::vector<int> const &atom_ids, std::vector<cvm::rvector> &atomic_gradients)
+{
+  cvm::real cvc_coeff = sup_coeff * cvm::real(sup_np) * cvm::integer_power(value().real_value, sup_np-1);
+  for (size_t i = 0; i < theta.size(); i++) {
+    cvm::real const t = (PI / 180.) * theta[i]->value().real_value;
+    cvm::real const dcosdt = - (PI / 180.) * cvm::sin(t);
+    cvm::real const dsindt =   (PI / 180.) * cvm::cos(t);
+    // Coeficient of this dihedPC's gradient in the colvar gradient, times coefficient of this
+    // dihedral's gradient in the dihedPC's gradient
+    cvm::real const coeff = cvc_coeff * (coeffs[2*i] * dcosdt + coeffs[2*i+1] * dsindt);
+
+    for (size_t j = 0; j < theta[i]->atom_groups.size(); j++) {
+      cvm::atom_group &ag = *(theta[i]->atom_groups[j]);
+      for (size_t k = 0; k < ag.size(); k++) {
+        size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                    ag[k].id) - atom_ids.begin();
+        atomic_gradients[a] += coeff * ag[k].grad;
+      }
+    }
+  }
+}
+
+
 void colvar::dihedPC::apply_force(colvarvalue const &force)
 {
   for (size_t i = 0; i < theta.size(); i++) {
     cvm::real const t = (PI / 180.) * theta[i]->value().real_value;
-    cvm::real const dcosdt = - (PI / 180.) * std::sin(t);
-    cvm::real const dsindt =   (PI / 180.) * std::cos(t);
+    cvm::real const dcosdt = - (PI / 180.) * cvm::sin(t);
+    cvm::real const dsindt =   (PI / 180.) * cvm::cos(t);
 
     theta[i]->apply_force((coeffs[2*i  ] * dcosdt +
                            coeffs[2*i+1] * dsindt) * force);
diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp
index 498ef7c2f5..3c8d0b4af6 100644
--- a/lib/colvars/colvarcomp_rotations.cpp
+++ b/lib/colvars/colvarcomp_rotations.cpp
@@ -7,8 +7,6 @@
 // If you wish to distribute your changes, please submit them to the
 // Colvars repository at GitHub.
 
-#include <cmath>
-
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
@@ -18,21 +16,27 @@
 
 
 colvar::orientation::orientation(std::string const &conf)
-  : cvc(conf)
+  : cvc()
 {
   function_type = "orientation";
-  atoms = parse_group(conf, "atoms");
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_quaternion);
+  init(conf);
+}
 
+
+int colvar::orientation::init(std::string const &conf)
+{
+  int error_code = cvc::init(conf);
+
+  atoms = parse_group(conf, "atoms");
   ref_pos.reserve(atoms->size());
 
   if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) {
     cvm::log("Using reference positions from input file.\n");
     if (ref_pos.size() != atoms->size()) {
-      cvm::error("Error: reference positions do not "
-                        "match the number of requested atoms.\n");
-      return;
+      return cvm::error("Error: reference positions do not "
+                        "match the number of requested atoms.\n", INPUT_ERROR);
     }
   }
 
@@ -46,9 +50,8 @@ colvar::orientation::orientation(std::string const &conf)
         // use PDB flags if column is provided
         bool found = get_keyval(conf, "refPositionsColValue", file_col_value, 0.0);
         if (found && file_col_value==0.0) {
-          cvm::error("Error: refPositionsColValue, "
-                            "if provided, must be non-zero.\n");
-          return;
+          return cvm::error("Error: refPositionsColValue, "
+                            "if provided, must be non-zero.\n", INPUT_ERROR);
         }
       }
 
@@ -59,9 +62,8 @@ colvar::orientation::orientation(std::string const &conf)
   }
 
   if (!ref_pos.size()) {
-    cvm::error("Error: must define a set of "
-                      "reference coordinates.\n");
-    return;
+    return cvm::error("Error: must define a set of "
+                      "reference coordinates.\n", INPUT_ERROR);
   }
 
 
@@ -85,6 +87,7 @@ colvar::orientation::orientation(std::string const &conf)
     rot.request_group2_gradients(atoms->size());
   }
 
+  return error_code;
 }
 
 
@@ -92,7 +95,7 @@ colvar::orientation::orientation()
   : cvc()
 {
   function_type = "orientation";
-  enable(f_cvc_implicit_gradient);
+  disable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_quaternion);
 }
 
@@ -158,10 +161,18 @@ colvarvalue colvar::orientation::dist2_rgrad(colvarvalue const &x1,
 
 
 colvar::orientation_angle::orientation_angle(std::string const &conf)
-  : orientation(conf)
+  : orientation()
 {
   function_type = "orientation_angle";
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
+  init(conf);
+}
+
+
+int colvar::orientation_angle::init(std::string const &conf)
+{
+  return orientation::init(conf);
 }
 
 
@@ -169,6 +180,7 @@ colvar::orientation_angle::orientation_angle()
   : orientation()
 {
   function_type = "orientation_angle";
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -180,9 +192,9 @@ void colvar::orientation_angle::calc_value()
   rot.calc_optimal_rotation(ref_pos, atoms->positions_shifted(-1.0 * atoms_cog));
 
   if ((rot.q).q0 >= 0.0) {
-    x.real_value = (180.0/PI) * 2.0 * std::acos((rot.q).q0);
+    x.real_value = (180.0/PI) * 2.0 * cvm::acos((rot.q).q0);
   } else {
-    x.real_value = (180.0/PI) * 2.0 * std::acos(-1.0 * (rot.q).q0);
+    x.real_value = (180.0/PI) * 2.0 * cvm::acos(-1.0 * (rot.q).q0);
   }
 }
 
@@ -191,7 +203,7 @@ void colvar::orientation_angle::calc_gradients()
 {
   cvm::real const dxdq0 =
     ( ((rot.q).q0 * (rot.q).q0 < 1.0) ?
-      ((180.0 / PI) * (-2.0) / std::sqrt(1.0 - ((rot.q).q0 * (rot.q).q0))) :
+      ((180.0 / PI) * (-2.0) / cvm::sqrt(1.0 - ((rot.q).q0 * (rot.q).q0))) :
       0.0 );
 
   for (size_t ia = 0; ia < atoms->size(); ia++) {
@@ -214,10 +226,18 @@ simple_scalar_dist_functions(orientation_angle)
 
 
 colvar::orientation_proj::orientation_proj(std::string const &conf)
-  : orientation(conf)
+  : orientation()
 {
   function_type = "orientation_proj";
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
+  init(conf);
+}
+
+
+int colvar::orientation_proj::init(std::string const &conf)
+{
+  return orientation::init(conf);
 }
 
 
@@ -225,6 +245,7 @@ colvar::orientation_proj::orientation_proj()
   : orientation()
 {
   function_type = "orientation_proj";
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -261,18 +282,28 @@ simple_scalar_dist_functions(orientation_proj)
 
 
 colvar::tilt::tilt(std::string const &conf)
-  : orientation(conf)
+  : orientation()
 {
   function_type = "tilt";
+  enable(f_cvc_explicit_gradient);
+  x.type(colvarvalue::type_scalar);
+  init(conf);
+}
+
+
+int colvar::tilt::init(std::string const &conf)
+{
+  int error_code = COLVARS_OK;
+
+  error_code |= orientation::init(conf);
 
   get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0));
-
   if (axis.norm2() != 1.0) {
     axis /= axis.norm();
     cvm::log("Normalizing rotation axis to "+cvm::to_str(axis)+".\n");
   }
 
-  x.type(colvarvalue::type_scalar);
+  return error_code;
 }
 
 
@@ -280,6 +311,7 @@ colvar::tilt::tilt()
   : orientation()
 {
   function_type = "tilt";
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -322,20 +354,30 @@ simple_scalar_dist_functions(tilt)
 
 
 colvar::spin_angle::spin_angle(std::string const &conf)
-  : orientation(conf)
+  : orientation()
 {
   function_type = "spin_angle";
+  period = 360.0;
+  b_periodic = true;
+  enable(f_cvc_explicit_gradient);
+  x.type(colvarvalue::type_scalar);
+  init(conf);
+}
+
+
+int colvar::spin_angle::init(std::string const &conf)
+{
+  int error_code = COLVARS_OK;
+
+  error_code |= orientation::init(conf);
 
   get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0));
-
   if (axis.norm2() != 1.0) {
     axis /= axis.norm();
     cvm::log("Normalizing rotation axis to "+cvm::to_str(axis)+".\n");
   }
 
-  period = 360.0;
-  b_periodic = true;
-  x.type(colvarvalue::type_scalar);
+  return error_code;
 }
 
 
@@ -345,6 +387,7 @@ colvar::spin_angle::spin_angle()
   function_type = "spin_angle";
   period = 360.0;
   b_periodic = true;
+  enable(f_cvc_explicit_gradient);
   x.type(colvarvalue::type_scalar);
 }
 
@@ -410,15 +453,15 @@ colvarvalue colvar::spin_angle::dist2_rgrad(colvarvalue const &x1,
 }
 
 
-void colvar::spin_angle::wrap(colvarvalue &x) const
+void colvar::spin_angle::wrap(colvarvalue &x_unwrapped) const
 {
-  if ((x.real_value - wrap_center) >= 180.0) {
-    x.real_value -= 360.0;
+  if ((x_unwrapped.real_value - wrap_center) >= 180.0) {
+    x_unwrapped.real_value -= 360.0;
     return;
   }
 
-  if ((x.real_value - wrap_center) < -180.0) {
-    x.real_value += 360.0;
+  if ((x_unwrapped.real_value - wrap_center) < -180.0) {
+    x_unwrapped.real_value += 360.0;
     return;
   }
 
diff --git a/lib/colvars/colvardeps.cpp b/lib/colvars/colvardeps.cpp
index d20ee6e55c..276f2b39e7 100644
--- a/lib/colvars/colvardeps.cpp
+++ b/lib/colvars/colvardeps.cpp
@@ -122,12 +122,7 @@ bool colvardeps::get_keyval_feature(colvarparse *cvp,
 
 int colvardeps::enable(int feature_id,
                        bool dry_run /* default: false */,
-                       // dry_run: fail silently, do not enable if available
-                       // flag is passed recursively to deps of this feature
                        bool toplevel /* default: true */)
-// toplevel: false if this is called as part of a chain of dependency resolution
-// this is used to diagnose failed dependencies by displaying the full stack
-// only the toplevel dependency will throw a fatal error
 {
   int res;
   size_t i, j;
@@ -143,8 +138,7 @@ int colvardeps::enable(int feature_id,
 
   if (fs->enabled) {
     if (!(dry_run || toplevel)) {
-      // This is a dependency
-      // Prevent disabling this feature as long
+      // This is a dependency: prevent disabling this feature as long
       // as requirement is enabled
       fs->ref_count++;
       if (cvm::debug())
@@ -173,7 +167,10 @@ int colvardeps::enable(int feature_id,
   if (!toplevel && !is_dynamic(feature_id)) {
     if (!dry_run) {
       cvm::log(feature_type_descr + " feature \"" + f->description
-        + "\" may not be enabled as a dependency in " + description + ".\n");
+        + "\" cannot be enabled automatically in " + description + ".");
+      if (is_user(feature_id)) {
+        cvm::log("Try setting it manually.\n");
+      }
     }
     return COLVARS_ERROR;
   }
@@ -354,6 +351,7 @@ int colvardeps::disable(int feature_id) {
   return COLVARS_OK;
 }
 
+
 int colvardeps::decr_ref_count(int feature_id) {
   int &rc = feature_states[feature_id].ref_count;
   feature *f = features()[feature_id];
@@ -379,324 +377,52 @@ int colvardeps::decr_ref_count(int feature_id) {
   return COLVARS_OK;
 }
 
-void colvardeps::init_feature(int feature_id, const char *description, feature_type type) {
-  modify_features()[feature_id]->description = description;
+
+void colvardeps::init_feature(int feature_id, const char *description_in, feature_type type) {
+  modify_features()[feature_id]->description = description_in;
   modify_features()[feature_id]->type = type;
 }
 
-// Shorthand macros for describing dependencies
-#define f_req_self(f, g) features()[f]->requires_self.push_back(g)
-// This macro ensures that exclusions are symmetric
-#define f_req_exclude(f, g) features()[f]->requires_exclude.push_back(g); \
-                            features()[g]->requires_exclude.push_back(f)
-#define f_req_children(f, g) features()[f]->requires_children.push_back(g)
-#define f_req_alt2(f, g, h) features()[f]->requires_alt.push_back(std::vector<int>(2));\
-  features()[f]->requires_alt.back()[0] = g;                                           \
-  features()[f]->requires_alt.back()[1] = h
-#define f_req_alt3(f, g, h, i) features()[f]->requires_alt.push_back(std::vector<int>(3));\
-  features()[f]->requires_alt.back()[0] = g;                                           \
-  features()[f]->requires_alt.back()[1] = h;                                           \
-  features()[f]->requires_alt.back()[2] = i
-#define f_req_alt4(f, g, h, i, j) features()[f]->requires_alt.push_back(std::vector<int>(4));\
-  features()[f]->requires_alt.back()[0] = g;                                           \
-  features()[f]->requires_alt.back()[1] = h;                                           \
-  features()[f]->requires_alt.back()[2] = i;                                           \
-  features()[f]->requires_alt.back()[3] = j
 
-void colvardeps::init_cvb_requires() {
-  int i;
-  if (features().size() == 0) {
-    for (i = 0; i < f_cvb_ntot; i++) {
-      modify_features().push_back(new feature);
-    }
-
-    init_feature(f_cvb_active, "active", f_type_dynamic);
-    f_req_children(f_cvb_active, f_cv_active);
-
-    init_feature(f_cvb_awake, "awake", f_type_static);
-    f_req_self(f_cvb_awake, f_cvb_active);
-
-    init_feature(f_cvb_apply_force, "apply force", f_type_user);
-    f_req_children(f_cvb_apply_force, f_cv_gradient);
-
-    init_feature(f_cvb_get_total_force, "obtain total force", f_type_dynamic);
-    f_req_children(f_cvb_get_total_force, f_cv_total_force);
-
-    init_feature(f_cvb_output_acc_work, "output accumulated work", f_type_user);
-    f_req_self(f_cvb_output_acc_work, f_cvb_apply_force);
-
-    init_feature(f_cvb_history_dependent, "history-dependent", f_type_static);
-
-    init_feature(f_cvb_time_dependent, "time-dependent", f_type_static);
-
-    init_feature(f_cvb_scalar_variables, "require scalar variables", f_type_static);
-    f_req_children(f_cvb_scalar_variables, f_cv_scalar);
-
-    init_feature(f_cvb_calc_pmf, "calculate a PMF", f_type_static);
-
-    init_feature(f_cvb_calc_ti_samples, "calculate TI samples", f_type_dynamic);
-    f_req_self(f_cvb_calc_ti_samples, f_cvb_get_total_force);
-    f_req_children(f_cvb_calc_ti_samples, f_cv_grid);
-
-    init_feature(f_cvb_write_ti_samples, "write TI samples ", f_type_user);
-    f_req_self(f_cvb_write_ti_samples, f_cvb_calc_ti_samples);
-
-    init_feature(f_cvb_write_ti_pmf, "write TI PMF", f_type_user);
-    f_req_self(f_cvb_write_ti_pmf, f_cvb_calc_ti_samples);
-  }
-
-  // Initialize feature_states for each instance
-  feature_states.reserve(f_cvb_ntot);
-  for (i = 0; i < f_cvb_ntot; i++) {
-    feature_states.push_back(feature_state(true, false));
-    // Most features are available, so we set them so
-    // and list exceptions below
-  }
-
-  // only compute TI samples when deriving from colvarbias_ti
-  feature_states[f_cvb_calc_ti_samples].available = false;
+// Shorthand functions for describing dependencies
+void colvardeps::require_feature_self(int f, int g) {
+  features()[f]->requires_self.push_back(g);
 }
 
 
-void colvardeps::init_cv_requires() {
-  size_t i;
-  if (features().size() == 0) {
-    for (i = 0; i < f_cv_ntot; i++) {
-      modify_features().push_back(new feature);
-    }
-
-    init_feature(f_cv_active, "active", f_type_dynamic);
-    // Do not require f_cvc_active in children, as some components may be disabled
-    // Colvars must be either a linear combination, or scalar (and polynomial) or scripted/custom
-    f_req_alt4(f_cv_active, f_cv_scalar, f_cv_linear, f_cv_scripted, f_cv_custom_function);
-
-    init_feature(f_cv_awake, "awake", f_type_static);
-    f_req_self(f_cv_awake, f_cv_active);
-
-    init_feature(f_cv_gradient, "gradient", f_type_dynamic);
-    f_req_children(f_cv_gradient, f_cvc_gradient);
-
-    init_feature(f_cv_collect_gradient, "collect gradient", f_type_dynamic);
-    f_req_self(f_cv_collect_gradient, f_cv_gradient);
-    f_req_self(f_cv_collect_gradient, f_cv_scalar);
-    // The following exlusion could be lifted by implementing the feature
-    f_req_exclude(f_cv_collect_gradient, f_cv_scripted);
-
-    init_feature(f_cv_fdiff_velocity, "velocity from finite differences", f_type_dynamic);
-
-    // System force: either trivial (spring force); through extended Lagrangian, or calculated explicitly
-    init_feature(f_cv_total_force, "total force", f_type_dynamic);
-    f_req_alt2(f_cv_total_force, f_cv_extended_Lagrangian, f_cv_total_force_calc);
-
-    // Deps for explicit total force calculation
-    init_feature(f_cv_total_force_calc, "total force calculation", f_type_dynamic);
-    f_req_self(f_cv_total_force_calc, f_cv_scalar);
-    f_req_self(f_cv_total_force_calc, f_cv_linear);
-    f_req_children(f_cv_total_force_calc, f_cvc_inv_gradient);
-    f_req_self(f_cv_total_force_calc, f_cv_Jacobian);
-
-    init_feature(f_cv_Jacobian, "Jacobian derivative", f_type_dynamic);
-    f_req_self(f_cv_Jacobian, f_cv_scalar);
-    f_req_self(f_cv_Jacobian, f_cv_linear);
-    f_req_children(f_cv_Jacobian, f_cvc_Jacobian);
-
-    init_feature(f_cv_hide_Jacobian, "hide Jacobian force", f_type_user);
-    f_req_self(f_cv_hide_Jacobian, f_cv_Jacobian); // can only hide if calculated
-
-    init_feature(f_cv_extended_Lagrangian, "extended Lagrangian", f_type_user);
-    f_req_self(f_cv_extended_Lagrangian, f_cv_scalar);
-    f_req_self(f_cv_extended_Lagrangian, f_cv_gradient);
-
-    init_feature(f_cv_Langevin, "Langevin dynamics", f_type_user);
-    f_req_self(f_cv_Langevin, f_cv_extended_Lagrangian);
-
-    init_feature(f_cv_linear, "linear", f_type_static);
-
-    init_feature(f_cv_scalar, "scalar", f_type_static);
-
-    init_feature(f_cv_output_energy, "output energy", f_type_user);
-
-    init_feature(f_cv_output_value, "output value", f_type_user);
-
-    init_feature(f_cv_output_velocity, "output velocity", f_type_user);
-    f_req_self(f_cv_output_velocity, f_cv_fdiff_velocity);
-
-    init_feature(f_cv_output_applied_force, "output applied force", f_type_user);
-
-    init_feature(f_cv_output_total_force, "output total force", f_type_user);
-    f_req_self(f_cv_output_total_force, f_cv_total_force);
-
-    init_feature(f_cv_subtract_applied_force, "subtract applied force from total force", f_type_user);
-    f_req_self(f_cv_subtract_applied_force, f_cv_total_force);
-
-    init_feature(f_cv_lower_boundary, "lower boundary", f_type_user);
-    f_req_self(f_cv_lower_boundary, f_cv_scalar);
-
-    init_feature(f_cv_upper_boundary, "upper boundary", f_type_user);
-    f_req_self(f_cv_upper_boundary, f_cv_scalar);
-
-    init_feature(f_cv_grid, "grid", f_type_dynamic);
-    f_req_self(f_cv_grid, f_cv_lower_boundary);
-    f_req_self(f_cv_grid, f_cv_upper_boundary);
-
-    init_feature(f_cv_runave, "running average", f_type_user);
-
-    init_feature(f_cv_corrfunc, "correlation function", f_type_user);
-
-    init_feature(f_cv_scripted, "scripted", f_type_user);
-
-    init_feature(f_cv_custom_function, "custom function", f_type_user);
-    f_req_exclude(f_cv_custom_function, f_cv_scripted);
-
-    init_feature(f_cv_periodic, "periodic", f_type_static);
-    f_req_self(f_cv_periodic, f_cv_scalar);
-    init_feature(f_cv_scalar, "scalar", f_type_static);
-    init_feature(f_cv_linear, "linear", f_type_static);
-    init_feature(f_cv_homogeneous, "homogeneous", f_type_static);
-
-    // because total forces are obtained from the previous time step,
-    // we cannot (currently) have colvar values and total forces for the same timestep
-    init_feature(f_cv_multiple_ts, "multiple timestep colvar");
-    f_req_exclude(f_cv_multiple_ts, f_cv_total_force_calc);
-  }
-
-  // Initialize feature_states for each instance
-  feature_states.reserve(f_cv_ntot);
-  for (i = 0; i < f_cv_ntot; i++) {
-    feature_states.push_back(feature_state(true, false));
-    // Most features are available, so we set them so
-    // and list exceptions below
-   }
-
-  feature_states[f_cv_fdiff_velocity].available =
-    cvm::main()->proxy->simulation_running();
+// Ensure that exclusions are symmetric
+void colvardeps::exclude_feature_self(int f, int g) {
+  features()[f]->requires_exclude.push_back(g);
+  features()[g]->requires_exclude.push_back(f);
 }
 
 
-void colvardeps::init_cvc_requires() {
-  size_t i;
-  // Initialize static array once and for all
-  if (features().size() == 0) {
-    for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
-      modify_features().push_back(new feature);
-    }
-
-    init_feature(f_cvc_active, "active", f_type_dynamic);
-//     The dependency below may become useful if we use dynamic atom groups
-//     f_req_children(f_cvc_active, f_ag_active);
-
-    init_feature(f_cvc_scalar, "scalar", f_type_static);
-
-    init_feature(f_cvc_gradient, "gradient", f_type_dynamic);
-
-    init_feature(f_cvc_implicit_gradient, "implicit gradient", f_type_static);
-    f_req_children(f_cvc_implicit_gradient, f_ag_implicit_gradient);
-
-    init_feature(f_cvc_inv_gradient, "inverse gradient", f_type_dynamic);
-    f_req_self(f_cvc_inv_gradient, f_cvc_gradient);
-
-    init_feature(f_cvc_debug_gradient, "debug gradient", f_type_user);
-    f_req_self(f_cvc_debug_gradient, f_cvc_gradient);
-    f_req_exclude(f_cvc_debug_gradient, f_cvc_implicit_gradient);
-
-    init_feature(f_cvc_Jacobian, "Jacobian derivative", f_type_dynamic);
-    f_req_self(f_cvc_Jacobian, f_cvc_inv_gradient);
-
-    init_feature(f_cvc_com_based, "depends on group centers of mass", f_type_static);
-
-    // init_feature(f_cvc_pbc_minimum_image, "use minimum-image distances with PBCs", f_type_user);
-
-    // Compute total force on first site only to avoid unwanted
-    // coupling to other colvars (see e.g. Ciccotti et al., 2005)
-    init_feature(f_cvc_one_site_total_force, "compute total force from one group", f_type_user);
-    f_req_self(f_cvc_one_site_total_force, f_cvc_com_based);
-
-    init_feature(f_cvc_scalable, "scalable calculation", f_type_static);
-    f_req_self(f_cvc_scalable, f_cvc_scalable_com);
-
-    init_feature(f_cvc_scalable_com, "scalable calculation of centers of mass", f_type_static);
-    f_req_self(f_cvc_scalable_com, f_cvc_com_based);
-
-
-    // TODO only enable this when f_ag_scalable can be turned on for a pre-initialized group
-    // f_req_children(f_cvc_scalable, f_ag_scalable);
-    // f_req_children(f_cvc_scalable_com, f_ag_scalable_com);
-  }
-
-  // Initialize feature_states for each instance
-  // default as available, not enabled
-  // except dynamic features which default as unavailable
-  feature_states.reserve(f_cvc_ntot);
-  for (i = 0; i < colvardeps::f_cvc_ntot; i++) {
-    bool avail = is_dynamic(i) ? false : true;
-    feature_states.push_back(feature_state(avail, false));
-  }
-
-  // CVCs are enabled from the start - get disabled based on flags
-  feature_states[f_cvc_active].enabled = true;
-
-  // Features that are implemented by all cvcs by default
-  // Each cvc specifies what other features are available
-  feature_states[f_cvc_active].available = true;
-  feature_states[f_cvc_gradient].available = true;
-
-  // Use minimum-image distances by default
-  feature_states[f_cvc_pbc_minimum_image].enabled = true;
-
-  // Features that are implemented by default if their requirements are
-  feature_states[f_cvc_one_site_total_force].available = true;
-
-  // Features That are implemented only for certain simulation engine configurations
-  feature_states[f_cvc_scalable_com].available = (cvm::proxy->scalable_group_coms() == COLVARS_OK);
-  feature_states[f_cvc_scalable].available = feature_states[f_cvc_scalable_com].available;
+void colvardeps::require_feature_children(int f, int g) {
+  features()[f]->requires_children.push_back(g);
 }
 
 
-void colvardeps::init_ag_requires() {
-  size_t i;
-  // Initialize static array once and for all
-  if (features().size() == 0) {
-    for (i = 0; i < f_ag_ntot; i++) {
-      modify_features().push_back(new feature);
-    }
+void colvardeps::require_feature_alt(int f, int g, int h) {
+  features()[f]->requires_alt.push_back(std::vector<int>(2));
+  features()[f]->requires_alt.back()[0] = g;
+  features()[f]->requires_alt.back()[1] = h;
+}
 
-    init_feature(f_ag_active, "active", f_type_dynamic);
-    init_feature(f_ag_center, "translational fit", f_type_static);
-    init_feature(f_ag_rotate, "rotational fit", f_type_static);
-    init_feature(f_ag_fitting_group, "reference positions group", f_type_static);
-    init_feature(f_ag_implicit_gradient, "implicit atom gradient", f_type_dynamic);
-    init_feature(f_ag_fit_gradients, "fit gradients", f_type_user);
-    f_req_exclude(f_ag_fit_gradients, f_ag_implicit_gradient);
 
-    init_feature(f_ag_atom_forces, "atomic forces", f_type_dynamic);
+void colvardeps::require_feature_alt(int f, int g, int h, int i) {
+  features()[f]->requires_alt.push_back(std::vector<int>(3));
+  features()[f]->requires_alt.back()[0] = g;
+  features()[f]->requires_alt.back()[1] = h;
+  features()[f]->requires_alt.back()[2] = i;
+}
 
-    // parallel calculation implies that we have at least a scalable center of mass,
-    // but f_ag_scalable is kept as a separate feature to deal with future dependencies
-    init_feature(f_ag_scalable, "scalable group calculation", f_type_static);
-    init_feature(f_ag_scalable_com, "scalable group center of mass calculation", f_type_static);
-    f_req_self(f_ag_scalable, f_ag_scalable_com);
 
-//     init_feature(f_ag_min_msd_fit, "minimum MSD fit")
-//     f_req_self(f_ag_min_msd_fit, f_ag_center)
-//     f_req_self(f_ag_min_msd_fit, f_ag_rotate)
-//     f_req_exclude(f_ag_min_msd_fit, f_ag_fitting_group)
-  }
-
-  // Initialize feature_states for each instance
-  // default as unavailable, not enabled
-  feature_states.reserve(f_ag_ntot);
-  for (i = 0; i < colvardeps::f_ag_ntot; i++) {
-    feature_states.push_back(feature_state(false, false));
-  }
-
-  // Features that are implemented (or not) by all atom groups
-  feature_states[f_ag_active].available = true;
-  // f_ag_scalable_com is provided by the CVC iff it is COM-based
-  feature_states[f_ag_scalable_com].available = false;
-  // TODO make f_ag_scalable depend on f_ag_scalable_com (or something else)
-  feature_states[f_ag_scalable].available = true;
-  feature_states[f_ag_fit_gradients].available = true;
-  feature_states[f_ag_implicit_gradient].available = true;
+void colvardeps::require_feature_alt(int f, int g, int h, int i, int j) {
+  features()[f]->requires_alt.push_back(std::vector<int>(4));
+  features()[f]->requires_alt.back()[0] = g;
+  features()[f]->requires_alt.back()[1] = h;
+  features()[f]->requires_alt.back()[2] = i;
+  features()[f]->requires_alt.back()[3] = j;
 }
 
 
@@ -720,7 +446,7 @@ void colvardeps::print_state() {
 void colvardeps::add_child(colvardeps *child) {
 
   children.push_back(child);
-  child->parents.push_back((colvardeps *)this);
+  child->parents.push_back(this);
 
   // Solve dependencies of already enabled parent features
   // in the new child
diff --git a/lib/colvars/colvardeps.h b/lib/colvars/colvardeps.h
index 940eefb01b..198a24f330 100644
--- a/lib/colvars/colvardeps.h
+++ b/lib/colvars/colvardeps.h
@@ -23,7 +23,11 @@
 /// 3. Static features are static properties of the object, determined
 ///   programatically at initialization time.
 ///
-/// In all classes, feature 0 is active. When an object is inactivated
+/// The following diagram summarizes the dependency tree at the bias, colvar, and colvarcomp levels.
+/// Isolated and atom group features are not shown to save space.
+/// @image html deps_2019.svg
+///
+/// In all classes, feature 0 is `active`. When an object is inactivated
 /// all its children dependencies are dereferenced (free_children_deps)
 /// While the object is inactive, no dependency solving is done on children
 /// it is done when the object is activated back (restore_children_deps)
@@ -72,7 +76,6 @@ protected:
   /// Unused by lower-level objects (cvcs and atom groups)
   int   time_step_factor;
 
-private:
   /// List of the states of all features
   std::vector<feature_state> feature_states;
 
@@ -89,14 +92,14 @@ public:
   inline int get_time_step_factor() const {return time_step_factor;}
 
   /// Pair a numerical feature ID with a description and type
-  void init_feature(int feature_id, const char *description, feature_type type = f_type_not_set);
+  void init_feature(int feature_id, const char *description, feature_type type);
 
   /// Describes a feature and its dependencies
   /// used in a static array within each subclass
   class feature {
 
   public:
-    feature() {}
+    feature() : type(f_type_not_set) {}
     ~feature() {}
 
     std::string description; // Set by derived object initializer
@@ -126,6 +129,7 @@ public:
     feature_type type;
   };
 
+  inline bool is_not_set(int id) { return features()[id]->type == f_type_not_set; }
   inline bool is_dynamic(int id) { return features()[id]->type == f_type_dynamic; }
   inline bool is_static(int id) { return features()[id]->type == f_type_static; }
   inline bool is_user(int id) { return features()[id]->type == f_type_user; }
@@ -135,7 +139,7 @@ public:
   // with a non-static array
   // Intermediate classes (colvarbias and colvarcomp, which are also base classes)
   // implement this as virtual to allow overriding
-  virtual const std::vector<feature *>&features() = 0;
+  virtual const std::vector<feature *> &features() const = 0;
   virtual std::vector<feature *>&modify_features() = 0;
 
   void add_child(colvardeps *child);
@@ -188,10 +192,12 @@ protected:
 
 public:
 
-  /// enable a feature and recursively solve its dependencies
-  /// for proper reference counting, one should not add
-  /// spurious calls to enable()
-  /// dry_run is set to true to recursively test if a feature is available, without enabling it
+  /// Enable a feature and recursively solve its dependencies.
+  /// For accurate reference counting, do not add spurious calls to enable()
+  /// \param dry_run Recursively test if a feature is available, without enabling it
+  /// \param toplevel False if this is called as part of a chain of dependency resolution.
+  /// This is used to diagnose failed dependencies by displaying the full stack:
+  /// only the toplevel dependency will throw a fatal error.
   int enable(int f, bool dry_run = false, bool toplevel = true);
 
   /// Disable a feature, decrease the reference count of its dependencies
@@ -318,8 +324,8 @@ public:
     f_cvc_active,
     f_cvc_scalar,
     f_cvc_gradient,
-    /// \brief CVC doesn't calculate and store explicit atom gradients
-    f_cvc_implicit_gradient,
+    /// \brief CVC calculates and stores explicit atom gradients
+    f_cvc_explicit_gradient,
     f_cvc_inv_gradient,
     /// \brief If enabled, calc_gradients() will call debug_gradients() for every group needed
     f_cvc_debug_gradient,
@@ -341,7 +347,7 @@ public:
     /// ie. not using refpositionsgroup
 //     f_ag_min_msd_fit,
     /// \brief Does not have explicit atom gradients from parent CVC
-    f_ag_implicit_gradient,
+    f_ag_explicit_gradient,
     f_ag_fit_gradients,
     f_ag_atom_forces,
     f_ag_scalable,
@@ -349,13 +355,39 @@ public:
     f_ag_ntot
   };
 
-  void init_cvb_requires();
-  void init_cv_requires();
-  void init_cvc_requires();
-  void init_ag_requires();
+  /// Initialize dependency tree for object of a derived class
+  virtual int init_dependencies() = 0;
+
+  /// Make feature f require feature g within the same object
+  void require_feature_self(int f, int g);
+
+  /// Make features f and g mutually exclusive within the same object
+  void exclude_feature_self(int f, int g);
+
+  /// Make feature f require feature g within children
+  void require_feature_children(int f, int g);
+
+  /// Make feature f require either g or h within the same object
+  void require_feature_alt(int f, int g, int h);
+
+  /// Make feature f require any of g, h, or i within the same object
+  void require_feature_alt(int f, int g, int h, int i);
+
+  /// Make feature f require any of g, h, i, or j within the same object
+  void require_feature_alt(int f, int g, int h, int i, int j);
 
   /// \brief print all enabled features and those of children, for debugging
   void print_state();
+
+  /// \brief Check that a feature is enabled, raising BUG_ERROR if not
+  inline void check_enabled(int f, std::string const &reason) const
+  {
+    if (! is_enabled(f)) {
+      cvm::error("Error: "+reason+" requires that the feature \""+
+                 features()[f]->description+"\" is active.\n", BUG_ERROR);
+    }
+  }
+
 };
 
 #endif
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index 407b336afd..dc1a709edb 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -109,7 +109,7 @@ cvm::real colvar_grid_scalar::entropy() const
 {
   cvm::real sum = 0.0;
   for (size_t i = 0; i < nt; i++) {
-    sum += -1.0 * data[i] * std::log(data[i]);
+    sum += -1.0 * data[i] * cvm::logn(data[i]);
   }
   cvm::real bin_volume = 1.0;
   for (size_t id = 0; id < widths.size(); id++) {
diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h
index 9a0fe4c8ec..2ba0566e49 100644
--- a/lib/colvars/colvargrid.h
+++ b/lib/colvars/colvargrid.h
@@ -12,7 +12,6 @@
 
 #include <iostream>
 #include <iomanip>
-#include <cmath>
 
 #include "colvar.h"
 #include "colvarmodule.h"
@@ -53,7 +52,7 @@ protected:
   std::vector<colvar *> cv;
 
   /// Do we request actual value (for extended-system colvars)?
-  std::vector<bool> actual_value;
+  std::vector<bool> use_actual_value;
 
   /// Get the low-level index corresponding to an index
   inline size_t address(std::vector<int> const &ix) const
@@ -136,8 +135,8 @@ public:
   inline void request_actual_value(bool b = true)
   {
     size_t i;
-    for (i = 0; i < actual_value.size(); i++) {
-      actual_value[i] = b;
+    for (i = 0; i < use_actual_value.size(); i++) {
+      use_actual_value[i] = b;
     }
   }
 
@@ -215,7 +214,7 @@ public:
                                          mult(g.mult),
                                          data(),
                                          cv(g.cv),
-                                         actual_value(g.actual_value),
+                                         use_actual_value(g.use_actual_value),
                                          lower_boundaries(g.lower_boundaries),
                                          upper_boundaries(g.upper_boundaries),
                                          periodic(g.periodic),
@@ -290,13 +289,13 @@ public:
       periodic.push_back(cv[i]->periodic_boundaries());
 
       // By default, get reported colvar value (for extended Lagrangian colvars)
-      actual_value.push_back(false);
+      use_actual_value.push_back(false);
 
       // except if a colvar is specified twice in a row
       // then the first instance is the actual value
       // For histograms of extended-system coordinates
       if (i > 0 && cv[i-1] == cv[i]) {
-        actual_value[i-1] = true;
+        use_actual_value[i-1] = true;
       }
 
       if (margin) {
@@ -319,8 +318,7 @@ public:
     return this->setup();
   }
 
-  int init_from_boundaries(T const &t = T(),
-                           size_t const &mult_i = 1)
+  int init_from_boundaries()
   {
     if (cvm::debug()) {
       cvm::log("Configuring grid dimensions from colvars boundaries.\n");
@@ -337,7 +335,7 @@ public:
                           lower_boundaries[i].real_value ) / widths[i];
       int nbins_round = (int)(nbins+0.5);
 
-      if (std::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
+      if (cvm::fabs(nbins - cvm::real(nbins_round)) > 1.0E-10) {
         cvm::log("Warning: grid interval("+
                  cvm::to_str(lower_boundaries[i], cvm::cv_width, cvm::cv_prec)+" - "+
                  cvm::to_str(upper_boundaries[i], cvm::cv_width, cvm::cv_prec)+
@@ -392,20 +390,20 @@ public:
   /// \brief Report the bin corresponding to the current value of variable i
   inline int current_bin_scalar(int const i) const
   {
-    return value_to_bin_scalar(actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
+    return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
   }
 
   /// \brief Report the bin corresponding to the current value of variable i
   /// and assign first or last bin if out of boundaries
   inline int current_bin_scalar_bound(int const i) const
   {
-    return value_to_bin_scalar_bound(actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
+    return value_to_bin_scalar_bound(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
   }
 
   /// \brief Report the bin corresponding to the current value of item iv in variable i
   inline int current_bin_scalar(int const i, int const iv) const
   {
-    return value_to_bin_scalar(actual_value[i] ?
+    return value_to_bin_scalar(use_actual_value[i] ?
                                cv[i]->actual_value().vector1d_value[iv] :
                                cv[i]->value().vector1d_value[iv], i);
   }
@@ -414,14 +412,14 @@ public:
   /// the provided value is in
   inline int value_to_bin_scalar(colvarvalue const &value, const int i) const
   {
-    return (int) std::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] );
+    return (int) cvm::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] );
   }
 
   /// \brief Use the lower boundary and the width to report which bin
   /// the provided value is in and assign first or last bin if out of boundaries
   inline int value_to_bin_scalar_bound(colvarvalue const &value, const int i) const
   {
-    int bin_index = std::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] );
+    int bin_index = cvm::floor( (value.real_value - lower_boundaries[i].real_value) / widths[i] );
     if (bin_index < 0) bin_index=0;
     if (bin_index >=int(nx[i])) bin_index=int(nx[i])-1;
     return (int) bin_index;
@@ -432,7 +430,7 @@ public:
                                  colvarvalue const &new_offset,
                                  cvm::real   const &new_width) const
   {
-    return (int) std::floor( (value.real_value - new_offset.real_value) / new_width );
+    return (int) cvm::floor( (value.real_value - new_offset.real_value) / new_width );
   }
 
   /// \brief Use the two boundaries and the width to report the
@@ -611,8 +609,8 @@ public:
 
       if (periodic[i]) continue;
 
-      cvm::real dl = std::sqrt(cv[i]->dist2(values[i], lower_boundaries[i])) / widths[i];
-      cvm::real du = std::sqrt(cv[i]->dist2(values[i], upper_boundaries[i])) / widths[i];
+      cvm::real dl = cvm::sqrt(cv[i]->dist2(values[i], lower_boundaries[i])) / widths[i];
+      cvm::real du = cvm::sqrt(cv[i]->dist2(values[i], upper_boundaries[i])) / widths[i];
 
       if (values[i].real_value < lower_boundaries[i])
         dl *= -1.0;
@@ -841,7 +839,7 @@ public:
 
     if (nd < lower_boundaries.size()) nd = lower_boundaries.size();
 
-    if (! actual_value.size()) actual_value.assign(nd, false);
+    if (! use_actual_value.size()) use_actual_value.assign(nd, false);
     if (! periodic.size()) periodic.assign(nd, false);
     if (! widths.size()) widths.assign(nd, 1.0);
 
@@ -849,7 +847,7 @@ public:
     if (old_nx.size()) {
       for (size_t i = 0; i < nd; i++) {
         if ( (old_nx[i] != nx[i]) ||
-             (std::sqrt(cv[i]->dist2(old_lb[i],
+             (cvm::sqrt(cv[i]->dist2(old_lb[i],
                                      lower_boundaries[i])) > 1.0E-10) ) {
           new_params = true;
         }
@@ -874,11 +872,11 @@ public:
   void check_consistency()
   {
     for (size_t i = 0; i < nd; i++) {
-      if ( (std::sqrt(cv[i]->dist2(cv[i]->lower_boundary,
+      if ( (cvm::sqrt(cv[i]->dist2(cv[i]->lower_boundary,
                                    lower_boundaries[i])) > 1.0E-10) ||
-           (std::sqrt(cv[i]->dist2(cv[i]->upper_boundary,
+           (cvm::sqrt(cv[i]->dist2(cv[i]->upper_boundary,
                                    upper_boundaries[i])) > 1.0E-10) ||
-           (std::sqrt(cv[i]->dist2(cv[i]->width,
+           (cvm::sqrt(cv[i]->dist2(cv[i]->width,
                                    widths[i])) > 1.0E-10) ) {
         cvm::error("Error: restart information for a grid is "
                    "inconsistent with that of its colvars.\n");
@@ -896,11 +894,11 @@ public:
       // we skip dist2(), because periodicities and the like should
       // matter: boundaries should be EXACTLY the same (otherwise,
       // map_grid() should be used)
-      if ( (std::fabs(other_grid.lower_boundaries[i] -
+      if ( (cvm::fabs(other_grid.lower_boundaries[i] -
                       lower_boundaries[i]) > 1.0E-10) ||
-           (std::fabs(other_grid.upper_boundaries[i] -
+           (cvm::fabs(other_grid.upper_boundaries[i] -
                       upper_boundaries[i]) > 1.0E-10) ||
-           (std::fabs(other_grid.widths[i] -
+           (cvm::fabs(other_grid.widths[i] -
                       widths[i]) > 1.0E-10) ||
            (data.size() != other_grid.data.size()) ) {
         cvm::error("Error: inconsistency between "
@@ -1036,11 +1034,11 @@ public:
   std::istream & read_multicol(std::istream &is, bool add = false)
   {
     // Data in the header: nColvars, then for each
-    // xiMin, dXi, nPoints, periodic
+    // xiMin, dXi, nPoints, periodic flag
 
     std::string   hash;
     cvm::real     lower, width, x;
-    size_t        n, periodic;
+    size_t        n, periodic_flag;
     bool          remap;
     std::vector<T>        new_value;
     std::vector<int>      nx_read;
@@ -1053,7 +1051,8 @@ public:
 
     if ( !(is >> hash) || (hash != "#") ) {
       cvm::error("Error reading grid at position "+
-                 cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
+                 cvm::to_str(static_cast<size_t>(is.tellg()))+
+                 " in stream(read \"" + hash + "\")\n");
       return is;
     }
 
@@ -1075,15 +1074,16 @@ public:
     for (size_t i = 0; i < nd; i++ ) {
       if ( !(is >> hash) || (hash != "#") ) {
         cvm::error("Error reading grid at position "+
-                   cvm::to_str(is.tellg())+" in stream(read \"" + hash + "\")\n");
+                   cvm::to_str(static_cast<size_t>(is.tellg()))+
+                   " in stream(read \"" + hash + "\")\n");
         return is;
       }
 
-      is >> lower >> width >> nx_read[i] >> periodic;
+      is >> lower >> width >> nx_read[i] >> periodic_flag;
 
 
-      if ( (std::fabs(lower - lower_boundaries[i].real_value) > 1.0e-10) ||
-           (std::fabs(width - widths[i] ) > 1.0e-10) ||
+      if ( (cvm::fabs(lower - lower_boundaries[i].real_value) > 1.0e-10) ||
+           (cvm::fabs(width - widths[i] ) > 1.0e-10) ||
            (nx_read[i] != nx[i]) ) {
         cvm::log("Warning: reading from different grid definition (colvar "
                  + cvm::to_str(i+1) + "); remapping data on new grid.\n");
@@ -1246,7 +1246,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (std::log((cvm::real)A1) - std::log((cvm::real)A0))
+        return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0))
           / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
@@ -1258,7 +1258,7 @@ public:
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (std::log((cvm::real)A1) - std::log((cvm::real)A0))
+        return (cvm::logn((cvm::real)A1) - cvm::logn((cvm::real)A0))
           / (widths[n] * 2.);
       }
     } else {
@@ -1271,8 +1271,8 @@ public:
       if (A0 * A1 * A2 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (-1.5 * std::log((cvm::real)A0) + 2. * std::log((cvm::real)A1)
-          - 0.5 * std::log((cvm::real)A2)) * increment / widths[n];
+        return (-1.5 * cvm::logn((cvm::real)A0) + 2. * cvm::logn((cvm::real)A1)
+          - 0.5 * cvm::logn((cvm::real)A2)) * increment / widths[n];
       }
     }
   }
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index d88a97a441..baffc25c28 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -28,6 +28,8 @@
 colvarmodule::colvarmodule(colvarproxy *proxy_in)
 {
   depth_s = 0;
+  log_level_ = 10;
+
   cv_traj_os = NULL;
 
   if (proxy == NULL) {
@@ -152,12 +154,12 @@ int colvarmodule::read_config_string(std::string const &config_str)
 {
   cvm::log(cvm::line_marker);
   cvm::log("Reading new configuration:\n");
-  std::istringstream config_s(config_str);
+  std::istringstream new_config_s(config_str);
 
   // strip the comments away
   std::string conf = "";
   std::string line;
-  while (parse->read_config_line(config_s, line)) {
+  while (parse->read_config_line(new_config_s, line)) {
     // Delete lines that contain only white space after removing comments
     if (line.find_first_not_of(colvarparse::white_space) != std::string::npos)
       conf.append(line+"\n");
@@ -255,13 +257,16 @@ int colvarmodule::append_new_config(std::string const &new_conf)
 
 int colvarmodule::parse_global_params(std::string const &conf)
 {
-  colvarmodule *cvm = cvm::main();
+  // TODO document and then echo this keyword
+  parse->get_keyval(conf, "logLevel", log_level_, log_level_,
+                    colvarparse::parse_silent);
 
   {
     std::string index_file_name;
     size_t pos = 0;
     while (parse->key_lookup(conf, "indexFile", &index_file_name, &pos)) {
-      cvm->read_index_file(index_file_name.c_str());
+      cvm::log("# indexFile = \""+index_file_name+"\"\n");
+      read_index_file(index_file_name.c_str());
       index_file_name.clear();
     }
   }
@@ -580,6 +585,24 @@ cvm::atom_group *colvarmodule::atom_group_by_name(std::string const &name)
 }
 
 
+void colvarmodule::register_named_atom_group(atom_group *ag) {
+  named_atom_groups.push_back(ag);
+}
+
+
+void colvarmodule::unregister_named_atom_group(cvm::atom_group *ag)
+{
+  for (std::vector<cvm::atom_group *>::iterator agi = named_atom_groups.begin();
+       agi != named_atom_groups.end();
+       agi++) {
+    if (*agi == ag) {
+      named_atom_groups.erase(agi);
+      break;
+    }
+  }
+}
+
+
 int colvarmodule::change_configuration(std::string const &bias_name,
                                        std::string const &conf)
 {
@@ -1034,9 +1057,6 @@ int colvarmodule::analyze()
     cvm::log("colvarmodule::analyze(), step = "+cvm::to_str(it)+".\n");
   }
 
-  if (cvm::step_relative() == 0)
-    cvm::log("Performing analysis.\n");
-
   // perform colvar-specific analysis
   for (std::vector<colvar *>::iterator cvi = variables_active()->begin();
        cvi != variables_active()->end();
@@ -1089,7 +1109,6 @@ int colvarmodule::end_of_step()
 int colvarmodule::setup()
 {
   if (this->size() == 0) return cvm::get_error();
-  // loop over all components of all colvars to reset masses of all groups
   for (std::vector<colvar *>::iterator cvi = variables()->begin();
        cvi != variables()->end();  cvi++) {
     (*cvi)->setup();
@@ -1248,13 +1267,13 @@ std::istream & colvarmodule::read_restart(std::istream &is)
     std::string restart_conf;
     if (is >> colvarparse::read_block("configuration", restart_conf)) {
       parse->get_keyval(restart_conf, "step",
-                        it_restart, (size_t) 0,
-                        colvarparse::parse_silent);
+                        it_restart, static_cast<step_number>(0),
+                        colvarparse::parse_restart);
         it = it_restart;
       std::string restart_version;
       parse->get_keyval(restart_conf, "version",
                         restart_version, std::string(""),
-                        colvarparse::parse_silent);
+                        colvarparse::parse_restart);
       if (restart_version.size() && (restart_version != std::string(COLVARS_VERSION))) {
         cvm::log("This state file was generated with version "+restart_version+"\n");
       }
@@ -1600,14 +1619,16 @@ std::ostream & colvarmodule::write_traj(std::ostream &os)
 }
 
 
-void cvm::log(std::string const &message)
+void cvm::log(std::string const &message, int min_log_level)
 {
+  if (cvm::log_level() < min_log_level) return;
   // allow logging when the module is not fully initialized
   size_t const d = (cvm::main() != NULL) ? depth() : 0;
-  if (d > 0)
+  if (d > 0) {
     proxy->log((std::string(2*d, ' '))+message);
-  else
+  } else {
     proxy->log(message);
+  }
 }
 
 
@@ -1915,14 +1936,190 @@ int cvm::replica_comm_send(char* msg_data, int msg_len, int dest_rep)
 
 
 
+template<typename T> std::string _to_str(T const &x,
+                                         size_t width, size_t prec)
+{
+  std::ostringstream os;
+  if (width) os.width(width);
+  if (prec) {
+    os.setf(std::ios::scientific, std::ios::floatfield);
+    os.precision(prec);
+  }
+  os << x;
+  return os.str();
+}
+
+
+template<typename T> std::string _to_str_vector(std::vector<T> const &x,
+                                                size_t width, size_t prec)
+{
+  if (!x.size()) return std::string("");
+  std::ostringstream os;
+  if (prec) {
+    os.setf(std::ios::scientific, std::ios::floatfield);
+  }
+  os << "{ ";
+  if (width) os.width(width);
+  if (prec) os.precision(prec);
+  os << x[0];
+  for (size_t i = 1; i < x.size(); i++) {
+    os << ", ";
+    if (width) os.width(width);
+    if (prec) os.precision(prec);
+    os << x[i];
+  }
+  os << " }";
+  return os.str();
+}
+
+
+
+std::string colvarmodule::to_str(std::string const &x)
+{
+  return std::string("\"")+x+std::string("\"");
+}
+
+std::string colvarmodule::to_str(char const *x)
+{
+  return std::string("\"")+std::string(x)+std::string("\"");
+}
+
+std::string colvarmodule::to_str(bool x)
+{
+  return (x ? "on" : "off");
+}
+
+std::string colvarmodule::to_str(int const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<int>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(size_t const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<size_t>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(long int const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<long int>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(step_number const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<step_number>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(cvm::real const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<cvm::real>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(cvm::rvector const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<cvm::rvector>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(cvm::quaternion const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<cvm::quaternion>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(colvarvalue const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str<colvarvalue>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(cvm::vector1d<cvm::real> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str< cvm::vector1d<cvm::real> >(x, width, prec);
+}
+
+std::string colvarmodule::to_str(cvm::matrix2d<cvm::real> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str< cvm::matrix2d<cvm::real> >(x, width, prec);
+}
+
+
+std::string colvarmodule::to_str(std::vector<int> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<int>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<size_t> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<size_t>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<long int> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<long int>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<cvm::real> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<cvm::real>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<cvm::rvector> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<cvm::rvector>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<cvm::quaternion> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<cvm::quaternion>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<colvarvalue> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<colvarvalue>(x, width, prec);
+}
+
+std::string colvarmodule::to_str(std::vector<std::string> const &x,
+                                 size_t width, size_t prec)
+{
+  return _to_str_vector<std::string>(x, width, prec);
+}
+
+
+std::string cvm::wrap_string(std::string const &s, size_t nchars)
+{
+  if (!s.size()) {
+    return std::string(nchars, ' ');
+  } else {
+    return ( (s.size() <= nchars) ?
+             (s+std::string(nchars-s.size(), ' ')) :
+             (std::string(s, 0, nchars)) );
+  }
+}
+
+
 // shared pointer to the proxy object
 colvarproxy *colvarmodule::proxy = NULL;
 
 // static runtime data
 cvm::real colvarmodule::debug_gradients_step_size = 1.0e-07;
 int       colvarmodule::errorCode = 0;
-long      colvarmodule::it = 0;
-long      colvarmodule::it_restart = 0;
+int       colvarmodule::log_level_ = 10;
+cvm::step_number colvarmodule::it = 0;
+cvm::step_number colvarmodule::it_restart = 0;
 size_t    colvarmodule::restart_out_freq = 0;
 size_t    colvarmodule::cv_traj_freq = 0;
 bool      colvarmodule::use_scripted_forces = false;
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index 99b797627e..30620a2527 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -10,6 +10,8 @@
 #ifndef COLVARMODULE_H
 #define COLVARMODULE_H
 
+#include <cmath>
+
 #include "colvars_version.h"
 
 #ifndef COLVARS_DEBUG
@@ -55,6 +57,7 @@ class colvar;
 class colvarbias;
 class colvarproxy;
 class colvarscript;
+class colvarvalue;
 
 
 /// \brief Collective variables module (main class)
@@ -88,10 +91,16 @@ public:
   // TODO colvarscript should be unaware of colvarmodule's internals
   friend class colvarscript;
 
+  /// Use a 64-bit integer to store the step number
+  typedef long long step_number;
+
   /// Defining an abstract real number allows to switch precision
   typedef  double    real;
 
-  /// Override std::pow with a product for n integer
+
+  // Math functions
+
+  /// Override the STL pow() with a product for n integer
   static inline real integer_power(real const &x, int const n)
   {
     // Original code: math_special.h in LAMMPS
@@ -105,8 +114,68 @@ public:
     return (n > 0) ? yy : 1.0/yy;
   }
 
-  /// Residue identifier
-  typedef  int       residue_id;
+  /// Reimplemented to work around MS compiler issues
+  static inline real pow(real const &x, real const &y)
+  {
+    return ::pow(static_cast<double>(x), static_cast<double>(y));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real floor(real const &x)
+  {
+    return ::floor(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real fabs(real const &x)
+  {
+    return ::fabs(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real sqrt(real const &x)
+  {
+    return ::sqrt(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real sin(real const &x)
+  {
+    return ::sin(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real cos(real const &x)
+  {
+    return ::cos(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real acos(real const &x)
+  {
+    return ::acos(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real atan2(real const &x, real const &y)
+  {
+    return ::atan2(static_cast<double>(x), static_cast<double>(y));
+  }
+
+  /// Reimplemented to work around MS compiler issues
+  static inline real exp(real const &x)
+  {
+    return ::exp(static_cast<double>(x));
+  }
+
+  /// Reimplemented to work around MS compiler issues.  Note: log() is
+  /// currently defined as the text logging function, but this can be changed
+  /// at a later time
+  static inline real logn(real const &x)
+  {
+    return ::log(static_cast<double>(x));
+  }
+
 
   class rvector;
   template <class T> class vector1d;
@@ -114,6 +183,10 @@ public:
   class quaternion;
   class rotation;
 
+
+  /// Residue identifier
+  typedef int residue_id;
+
   /// \brief Atom position (different type name from rvector, to make
   /// possible future PBC-transparent implementations)
   typedef rvector atom_pos;
@@ -150,19 +223,19 @@ public:
 
 
   /// Current step number
-  static long it;
+  static step_number it;
   /// Starting step number for this run
-  static long it_restart;
+  static step_number it_restart;
 
   /// Return the current step number from the beginning of this run
-  static inline long step_relative()
+  static inline step_number step_relative()
   {
     return it - it_restart;
   }
 
   /// Return the current step number from the beginning of the whole
   /// calculation
-  static inline long step_absolute()
+  static inline step_number step_absolute()
   {
     return it;
   }
@@ -203,9 +276,10 @@ private:
   std::vector<atom_group *> named_atom_groups;
 public:
   /// Register a named atom group into named_atom_groups
-  inline void register_named_atom_group(atom_group * ag) {
-    named_atom_groups.push_back(ag);
-  }
+  void register_named_atom_group(atom_group *ag);
+
+  /// Remove a named atom group from named_atom_groups
+  void unregister_named_atom_group(atom_group *ag);
 
   /// Array of collective variables
   std::vector<colvar *> *variables();
@@ -254,8 +328,7 @@ public:
   /// \brief How many objects are configured yet?
   size_t size() const;
 
-  /// \brief Constructor \param config_name Configuration file name
-  /// \param restart_name (optional) Restart file name
+  /// \brief Constructor
   colvarmodule(colvarproxy *proxy);
 
   /// Destructor
@@ -265,6 +338,7 @@ public:
   int reset();
 
   /// Open a config file, load its contents, and pass it to config_string()
+  /// \param config_file_name Configuration file name
   int read_config_file(char const *config_file_name);
 
   /// \brief Parse a config string assuming it is a complete configuration
@@ -431,26 +505,92 @@ public:
                 long        traj_read_begin,
                 long        traj_read_end);
 
-  /// Quick conversion of an object to a string
-  template<typename T> static std::string to_str(T const &x,
-                                                  size_t const &width = 0,
-                                                  size_t const &prec = 0);
-  /// Quick conversion of a vector of objects to a string
-  template<typename T> static std::string to_str(std::vector<T> const &x,
-                                                  size_t const &width = 0,
-                                                  size_t const &prec = 0);
+  /// Convert to string for output purposes
+  static std::string to_str(char const *s);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::string const &s);
+
+  /// Convert to string for output purposes
+  static std::string to_str(bool x);
+
+  /// Convert to string for output purposes
+  static std::string to_str(int const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(size_t const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(long int const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(step_number const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(real const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(rvector const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(quaternion const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(colvarvalue const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(vector1d<real> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(matrix2d<real> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<int> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<size_t> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<long int> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<real> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<rvector> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<quaternion> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<colvarvalue> const &x,
+                            size_t width = 0, size_t prec = 0);
+
+  /// Convert to string for output purposes
+  static std::string to_str(std::vector<std::string> const &x,
+                            size_t width = 0, size_t prec = 0);
+
 
   /// Reduce the number of characters in a string
-  static inline std::string wrap_string(std::string const &s,
-                                         size_t const &nchars)
-  {
-    if (!s.size())
-      return std::string(nchars, ' ');
-    else
-      return ( (s.size() <= size_t(nchars)) ?
-               (s+std::string(nchars-s.size(), ' ')) :
-               (std::string(s, 0, nchars)) );
-  }
+  static std::string wrap_string(std::string const &s,
+                                 size_t nchars);
 
   /// Number of characters to represent a time step
   static size_t const it_width;
@@ -485,7 +625,9 @@ public:
   static void request_total_force();
 
   /// Print a message to the main log
-  static void log(std::string const &message);
+  /// \param message Message to print
+  /// \param min_log_level Only print if cvm::log_level() >= min_log_level
+  static void log(std::string const &message, int min_log_level = 10);
 
   /// Print a message to the main log and exit with error code
   static int fatal_error(std::string const &message);
@@ -493,6 +635,50 @@ public:
   /// Print a message to the main log and set global error code
   static int error(std::string const &message, int code = COLVARS_ERROR);
 
+private:
+
+  /// Level of logging requested by the user
+  static int log_level_;
+
+public:
+
+  /// Level of logging requested by the user
+  static inline int log_level()
+  {
+    return log_level_;
+  }
+
+  /// Level at which initialization messages are logged
+  static inline int log_init_messages()
+  {
+    return 1;
+  }
+
+  /// Level at which a keyword's user-provided value is logged
+  static inline int log_user_params()
+  {
+    return 2;
+  }
+
+  /// Level at which a keyword's default value is logged
+  static inline int log_default_params()
+  {
+    return 3;
+  }
+
+  /// Level at which output-file operations are logged
+  static inline int log_output_files()
+  {
+    return 4;
+  }
+
+  /// Level at which input-file operations (configuration, state) are logged
+  static inline int log_input_files()
+  {
+    return 5;
+  }
+
+
   // Replica exchange commands.
   static bool replica_enabled();
   static int replica_index();
@@ -630,41 +816,4 @@ std::ostream & operator << (std::ostream &os, cvm::rvector const &v);
 std::istream & operator >> (std::istream &is, cvm::rvector &v);
 
 
-template<typename T> std::string cvm::to_str(T const &x,
-                                             size_t const &width,
-                                             size_t const &prec) {
-  std::ostringstream os;
-  if (width) os.width(width);
-  if (prec) {
-    os.setf(std::ios::scientific, std::ios::floatfield);
-    os.precision(prec);
-  }
-  os << x;
-  return os.str();
-}
-
-
-template<typename T> std::string cvm::to_str(std::vector<T> const &x,
-                                             size_t const &width,
-                                             size_t const &prec) {
-  if (!x.size()) return std::string("");
-  std::ostringstream os;
-  if (prec) {
-    os.setf(std::ios::scientific, std::ios::floatfield);
-  }
-  os << "{ ";
-  if (width) os.width(width);
-  if (prec) os.precision(prec);
-  os << x[0];
-  for (size_t i = 1; i < x.size(); i++) {
-    os << ", ";
-    if (width) os.width(width);
-    if (prec) os.precision(prec);
-    os << x[i];
-  }
-  os << " }";
-  return os.str();
-}
-
-
 #endif
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index d8b3a359cd..10dce911ee 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -10,6 +10,7 @@
 
 #include <sstream>
 #include <iostream>
+#include <algorithm>
 
 #include "colvarmodule.h"
 #include "colvarvalue.h"
@@ -20,15 +21,21 @@
 char const * const colvarparse::white_space = " \t";
 
 
-// definition of single-value keyword parsers
+namespace {
 
-template<typename TYPE> bool colvarparse::_get_keyval_scalar_(std::string const &conf,
-                                                              char const *key,
-                                                              TYPE &value,
-                                                              TYPE const &def_value,
-                                                              Parse_Mode const parse_mode)
+  // Avoid having to put the bool assignment in the template :-(
+  void set_bool(void *p, bool val)
+  {
+    bool *v = reinterpret_cast<bool *>(p);
+    *v = val;
+  }
+
+}
+
+
+bool colvarparse::get_key_string_value(std::string const &conf,
+                                       char const *key, std::string &data)
 {
-  std::string data;
   bool b_found = false, b_found_any = false;
   size_t save_pos = 0, found_count = 0;
 
@@ -48,29 +55,163 @@ template<typename TYPE> bool colvarparse::_get_keyval_scalar_(std::string const
                std::string(key)+"\".\n", INPUT_ERROR);
   }
 
+  return b_found_any;
+}
+
+
+template<typename TYPE>
+void colvarparse::mark_key_set_user(std::string const &key_str,
+                                    TYPE const &value,
+                                    Parse_Mode const &parse_mode)
+{
+  key_set_modes[to_lower_cppstr(key_str)] = key_set_user;
+  if (parse_mode & parse_echo) {
+    cvm::log("# "+key_str+" = "+cvm::to_str(value)+"\n",
+             cvm::log_user_params());
+  }
+}
+
+
+template<typename TYPE>
+void colvarparse::mark_key_set_default(std::string const &key_str,
+                                       TYPE const &def_value,
+                                       Parse_Mode const &parse_mode)
+{
+  key_set_modes[to_lower_cppstr(key_str)] = key_set_default;
+  if (parse_mode & parse_echo_default) {
+    cvm::log("# "+key_str+" = "+cvm::to_str(def_value)+
+             " [default]\n", cvm::log_default_params());
+  }
+}
+
+
+void colvarparse::error_key_required(std::string const &key_str,
+                                     Parse_Mode const &parse_mode)
+{
+  if (key_already_set(key_str)) {
+    return;
+  }
+  if (parse_mode & parse_restart) {
+    cvm::error("Error: keyword \""+key_str+
+               "\" is missing from the restart.\n", INPUT_ERROR);
+  } else {
+    cvm::error("Error: keyword \""+key_str+
+               "\" is required.\n", INPUT_ERROR);
+  }
+}
+
+
+template<typename TYPE>
+int colvarparse::_get_keyval_scalar_value_(std::string const &key_str,
+                                           std::string const &data,
+                                           TYPE &value,
+                                           TYPE const &def_value)
+{
+  std::istringstream is(data);
+  size_t value_count = 0;
+  TYPE x(def_value);
+
+  while (is >> x) {
+    value = x;
+    value_count++;
+  }
+
+  if (value_count == 0) {
+    return cvm::error("Error: in parsing \""+
+                      key_str+"\".\n", INPUT_ERROR);
+  }
+
+  if (value_count > 1) {
+    return cvm::error("Error: multiple values "
+                      "are not allowed for keyword \""+
+                      key_str+"\".\n", INPUT_ERROR);
+  }
+
+  return COLVARS_OK;
+}
+
+
+template<>
+int colvarparse::_get_keyval_scalar_value_(std::string const &key_str,
+                                           std::string const &data,
+                                           bool &value,
+                                           bool const &def_value)
+{
+  if ( (data == std::string("on")) ||
+       (data == std::string("yes")) ||
+       (data == std::string("true")) ) {
+    set_bool(reinterpret_cast<void *>(&value), true);
+  } else if ( (data == std::string("off")) ||
+              (data == std::string("no")) ||
+              (data == std::string("false")) ) {
+    set_bool(reinterpret_cast<void *>(&value), false);
+  } else {
+    return cvm::error("Error: boolean values only are allowed "
+                      "for \""+key_str+"\".\n", INPUT_ERROR);
+  }
+  return COLVARS_OK;
+}
+
+
+template<typename TYPE>
+int colvarparse::_get_keyval_scalar_novalue_(std::string const &key_str,
+                                             TYPE &value,
+                                             Parse_Mode const &parse_mode)
+{
+  return cvm::error("Error: improper or missing value "
+                    "for \""+key_str+"\".\n", INPUT_ERROR);
+}
+
+template<>
+int colvarparse::_get_keyval_scalar_novalue_(std::string const &key_str,
+                                             bool &value,
+                                             Parse_Mode const &parse_mode)
+{
+  set_bool(reinterpret_cast<void *>(&value), true);
+  mark_key_set_user<bool>(key_str, value, parse_mode);
+  return COLVARS_OK;
+}
+
+
+template<typename TYPE>
+bool colvarparse::_get_keyval_scalar_(std::string const &conf,
+                                      char const *key,
+                                      TYPE &value,
+                                      TYPE const &def_value,
+                                      Parse_Mode const &parse_mode)
+{
+  std::string const key_str(key);
+
+  std::string data;
+  bool const b_found_any = get_key_string_value(conf, key, data);
+
   if (data.size()) {
-    std::istringstream is(data);
-    TYPE x(def_value);
-    if (is >> x) {
-      value = x;
+
+    _get_keyval_scalar_value_<TYPE>(key_str, data, value, def_value);
+
+    mark_key_set_user<TYPE>(key_str, value, parse_mode);
+
+  } else { // No string value
+
+    if (b_found_any) {
+
+      _get_keyval_scalar_novalue_<TYPE>(key_str, value, parse_mode);
+
     } else {
-      cvm::error("Error: in parsing \""+
-                 std::string(key)+"\".\n", INPUT_ERROR);
-    }
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = "+
-               cvm::to_str(value)+"\n");
-    }
-  } else {
 
-    if (b_found_any) {
-      cvm::error("Error: improper or missing value "
-                 "for \""+std::string(key)+"\".\n", INPUT_ERROR);
-    }
-    value = def_value;
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = "+
-               cvm::to_str(def_value)+" [default]\n");
+      if (parse_mode & parse_required) {
+        if (cvm::debug()) {
+          cvm::log("get_keyval, parse_required = "+cvm::to_str(parse_mode & parse_required)+
+                   "\n");
+        }
+        error_key_required(key_str, parse_mode);
+        return false;
+      }
+
+      if ( (parse_mode & parse_override) || !(key_already_set(key)) ) {
+        value = def_value;
+        mark_key_set_default<TYPE>(key_str, value, parse_mode);
+      }
     }
   }
 
@@ -78,96 +219,17 @@ template<typename TYPE> bool colvarparse::_get_keyval_scalar_(std::string const
 }
 
 
-bool colvarparse::_get_keyval_scalar_string_(std::string const &conf,
-                                             char const *key,
-                                             std::string &value,
-                                             std::string const &def_value,
-                                             Parse_Mode const parse_mode)
+template<typename TYPE>
+bool colvarparse::_get_keyval_vector_(std::string const &conf,
+                                      char const *key,
+                                      std::vector<TYPE> &values,
+                                      std::vector<TYPE> const &def_values,
+                                      Parse_Mode const &parse_mode)
 {
+  std::string const key_str(key);
+
   std::string data;
-  bool b_found = false, b_found_any = false;
-  size_t save_pos = 0, found_count = 0;
-
-  do {
-    std::string data_this = "";
-    b_found = key_lookup(conf, key, &data_this, &save_pos);
-    if (b_found) {
-      if (!b_found_any)
-        b_found_any = true;
-      found_count++;
-      data = data_this;
-    }
-  } while (b_found);
-
-  if (found_count > 1) {
-    cvm::error("Error: found more than one instance of \""+
-               std::string(key)+"\".\n", INPUT_ERROR);
-  }
-
-  if (data.size()) {
-    std::istringstream is(data);
-    size_t data_count = 0;
-    std::string x(def_value);
-    while (is >> x) {
-      value = x;
-      data_count++;
-    }
-    if (data_count == 0)
-      cvm::error("Error: in parsing \""+
-                 std::string(key)+"\".\n", INPUT_ERROR);
-    if (data_count > 1) {
-      cvm::error("Error: multiple values "
-                 "are not allowed for keyword \""+
-                 std::string(key)+"\".\n", INPUT_ERROR);
-    }
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = \""+
-               cvm::to_str(value)+"\"\n");
-    }
-  } else {
-
-    if (b_found_any) {
-      cvm::error("Error: improper or missing value "
-                 "for \""+std::string(key)+"\".\n", INPUT_ERROR);
-    }
-    value = def_value;
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = \""+
-               cvm::to_str(def_value)+"\" [default]\n");
-    }
-  }
-
-  return b_found_any;
-}
-
-
-// multiple-value keyword parsers
-
-template<typename TYPE> bool colvarparse::_get_keyval_vector_(std::string const &conf,
-                                                              char const *key,
-                                                              std::vector<TYPE> &values,
-                                                              std::vector<TYPE> const &def_values,
-                                                              Parse_Mode const parse_mode)
-{
-  std::string data;
-  bool b_found = false, b_found_any = false;
-  size_t save_pos = 0, found_count = 0;
-
-  do {
-    std::string data_this = "";
-    b_found = key_lookup(conf, key, &data_this, &save_pos);
-    if (b_found) {
-      if (!b_found_any)
-        b_found_any = true;
-      found_count++;
-      data = data_this;
-    }
-  } while (b_found);
-
-  if (found_count > 1) {
-    cvm::error("Error: found more than one instance of \""+
-               std::string(key)+"\".\n", INPUT_ERROR);
-  }
+  bool const b_found_any = get_key_string_value(conf, key, data);
 
   if (data.size()) {
     std::istringstream is(data);
@@ -175,10 +237,11 @@ template<typename TYPE> bool colvarparse::_get_keyval_vector_(std::string const
     if (values.size() == 0) {
 
       std::vector<TYPE> x;
-      if (def_values.size())
+      if (def_values.size()) {
         x = def_values;
-      else
+      } else {
         x.assign(1, TYPE());
+      }
 
       for (size_t i = 0;
            ( is >> x[ ((i<x.size()) ? i : x.size()-1) ] );
@@ -195,29 +258,39 @@ template<typename TYPE> bool colvarparse::_get_keyval_vector_(std::string const
           values[i] = x;
         } else {
           cvm::error("Error: in parsing \""+
-                     std::string(key)+"\".\n", INPUT_ERROR);
+                     key_str+"\".\n", INPUT_ERROR);
         }
       }
     }
 
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = "+
-               cvm::to_str(values)+"\n");
-    }
+    mark_key_set_user< std::vector<TYPE> >(key_str, values, parse_mode);
 
   } else {
 
     if (b_found_any) {
       cvm::error("Error: improper or missing values for \""+
-                 std::string(key)+"\".\n", INPUT_ERROR);
-    }
+                 key_str+"\".\n", INPUT_ERROR);
+    } else {
 
-    for (size_t i = 0; i < values.size(); i++)
-      values[i] = def_values[ (i > def_values.size()) ? 0 : i ];
+      if ((values.size() > 0) && (values.size() != def_values.size())) {
+        cvm::error("Error: the number of default values for \""+
+                   key_str+"\" is different from the number of "
+                   "current values.\n", BUG_ERROR);
+      }
+
+      if (parse_mode & parse_required) {
+        error_key_required(key_str, parse_mode);
+        return false;
+      }
+
+      if ( (parse_mode & parse_override) || !(key_already_set(key)) ) {
+        for (size_t i = 0; i < values.size(); i++) {
+          values[i] = def_values[i];
+        }
+        mark_key_set_default< std::vector<TYPE> >(key_str, def_values,
+                                                  parse_mode);
+      }
 
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = "+
-               cvm::to_str(def_values)+" [default]\n");
     }
   }
 
@@ -255,13 +328,22 @@ bool colvarparse::get_keyval(std::string const &conf,
   return _get_keyval_scalar_<long>(conf, key, value, def_value, parse_mode);
 }
 
+bool colvarparse::get_keyval(std::string const &conf,
+                             char const *key,
+                             cvm::step_number &value,
+                             cvm::step_number const &def_value,
+                             Parse_Mode const parse_mode)
+{
+  return _get_keyval_scalar_<cvm::step_number>(conf, key, value, def_value, parse_mode);
+}
+
 bool colvarparse::get_keyval(std::string const &conf,
                              char const *key,
                              std::string &value,
                              std::string const &def_value,
                              Parse_Mode const parse_mode)
 {
-  return _get_keyval_scalar_string_(conf, key, value, def_value, parse_mode);
+  return _get_keyval_scalar_<std::string>(conf, key, value, def_value, parse_mode);
 }
 
 bool colvarparse::get_keyval(std::string const &conf,
@@ -300,66 +382,13 @@ bool colvarparse::get_keyval(std::string const &conf,
   return _get_keyval_scalar_<colvarvalue>(conf, key, value, def_value, parse_mode);
 }
 
-
 bool colvarparse::get_keyval(std::string const &conf,
                              char const *key,
                              bool &value,
                              bool const &def_value,
                              Parse_Mode const parse_mode)
 {
-  std::string data;
-  bool b_found = false, b_found_any = false;
-  size_t save_pos = 0, found_count = 0;
-
-  do {
-    std::string data_this = "";
-    b_found = key_lookup(conf, key, &data_this, &save_pos);
-    if (b_found) {
-      if (!b_found_any)
-        b_found_any = true;
-      found_count++;
-      data = data_this;
-    }
-  } while (b_found);
-
-  if (found_count > 1) {
-    cvm::error("Error: found more than one instance of \""+
-               std::string(key)+"\".\n", INPUT_ERROR);
-  }
-
-  if (data.size()) {
-    if ( (data == std::string("on")) ||
-         (data == std::string("yes")) ||
-         (data == std::string("true")) ) {
-      value = true;
-    } else if ( (data == std::string("off")) ||
-                (data == std::string("no")) ||
-                (data == std::string("false")) ) {
-      value = false;
-    } else
-      cvm::error("Error: boolean values only are allowed "
-                 "for \""+std::string(key)+"\".\n", INPUT_ERROR);
-    if (parse_mode != parse_silent) {
-      cvm::log("# "+std::string(key)+" = "+
-               (value ? "on" : "off")+"\n");
-    }
-  } else {
-
-    if (b_found_any) {
-      if (parse_mode != parse_silent) {
-        cvm::log("# "+std::string(key)+" = on\n");
-      }
-      value = true;
-    } else {
-      value = def_value;
-      if (parse_mode != parse_silent) {
-        cvm::log("# "+std::string(key)+" = "+
-                 (def_value ? "on" : "off")+" [default]\n");
-      }
-    }
-  }
-
-  return b_found_any;
+  return _get_keyval_scalar_<bool>(conf, key, value, def_value, parse_mode);
 }
 
 
@@ -440,15 +469,27 @@ bool colvarparse::get_keyval(std::string const &conf,
 
 void colvarparse::add_keyword(char const *key)
 {
-  for (std::list<std::string>::iterator ki = allowed_keywords.begin();
-       ki != allowed_keywords.end(); ki++) {
-    if (to_lower_cppstr(std::string(key)) == *ki)
-      return;
+  std::string const key_str_lower(to_lower_cppstr(std::string(key)));
+
+  if (key_set_modes.find(key_str_lower) != key_set_modes.end()) {
+    return;
   }
-  // not found in the list
-  //   if (cvm::debug())
-  //     cvm::log("Registering a new keyword, \""+std::string (key)+"\".\n");
-  allowed_keywords.push_back(to_lower_cppstr(std::string(key)));
+
+  key_set_modes[key_str_lower] = key_not_set;
+
+  allowed_keywords.push_back(key_str_lower);
+}
+
+
+bool colvarparse::key_already_set(std::string const &key_str)
+{
+  std::string const key_str_lower(to_lower_cppstr(key_str));
+
+  if (key_set_modes.find(key_str_lower) == key_set_modes.end()) {
+    return false;
+  }
+
+  return (key_set_modes[key_str_lower] > 0);
 }
 
 
@@ -457,6 +498,10 @@ void colvarparse::strip_values(std::string &conf)
   size_t offset = 0;
   data_begin_pos.sort();
   data_end_pos.sort();
+  std::list<size_t>::iterator data_begin_pos_last = std::unique(data_begin_pos.begin(), data_begin_pos.end());
+  data_begin_pos.erase(data_begin_pos_last, data_begin_pos.end());
+  std::list<size_t>::iterator data_end_pos_last = std::unique(data_end_pos.begin(), data_end_pos.end());
+  data_end_pos.erase(data_end_pos_last, data_end_pos.end());
 
   std::list<size_t>::iterator data_begin = data_begin_pos.begin();
   std::list<size_t>::iterator data_end   = data_end_pos.begin();
@@ -464,28 +509,16 @@ void colvarparse::strip_values(std::string &conf)
   for ( ; (data_begin != data_begin_pos.end()) &&
           (data_end   != data_end_pos.end()) ;
         data_begin++, data_end++) {
-
-    //     std::cerr << "data_begin, data_end "
-    //               << *data_begin << ", " << *data_end
-    //               << "\n";
-
     size_t const nchars = *data_end-*data_begin;
-
-    //     std::cerr << "conf[data_begin:data_end] = \""
-    //               << std::string (conf, *data_begin - offset, nchars)
-    //               << "\"\n";
-
     conf.erase(*data_begin - offset, nchars);
     offset += nchars;
-
-    //     std::cerr << ("Stripped config = \"\n"+conf+"\"\n");
-
   }
 }
 
 
 void colvarparse::clear_keyword_registry()
 {
+  key_set_modes.clear();
   allowed_keywords.clear();
   data_begin_pos.clear();
   data_end_pos.clear();
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index 28ad3c052b..8501ee8c14 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -12,6 +12,7 @@
 
 #include <cstring>
 #include <string>
+#include <map>
 
 #include "colvarmodule.h"
 #include "colvarvalue.h"
@@ -24,35 +25,9 @@
 /// need to parse input inherit from this
 class colvarparse {
 
-protected:
-
-  /// \brief List of legal keywords for this object: this is updated
-  /// by each call to colvarparse::get_keyval() or
-  /// colvarparse::key_lookup()
-  std::list<std::string> allowed_keywords;
-
-  /// \brief List of delimiters for the values of each keyword in the
-  /// configuration string; all keywords will be stripped of their
-  /// values before the keyword check is performed
-  std::list<size_t>      data_begin_pos;
-
-  /// \brief List of delimiters for the values of each keyword in the
-  /// configuration string; all keywords will be stripped of their
-  /// values before the keyword check is performed
-  std::list<size_t>      data_end_pos;
-
-  /// \brief Add a new valid keyword to the list
-  void add_keyword(char const *key);
-
-  /// \brief Remove all the values from the config string
-  void strip_values(std::string &conf);
-
-  /// \brief Configuration string of the object (includes comments)
-  std::string config_string;
-
 public:
 
-
+  /// Default constructor
   inline colvarparse()
   {
     init();
@@ -88,14 +63,23 @@ public:
 
   /// How a keyword is parsed in a string
   enum Parse_Mode {
-    /// \brief(default) Read the first instance of a keyword (if
-    /// any), report its value, and print a warning when there is more
-    /// than one
-    parse_normal,
-    /// \brief Like parse_normal, but don't send any message to the log
-    /// (useful e.g. in restart files when such messages are very
-    /// numerous and redundant)
-    parse_silent
+    /// Zero for all flags
+    parse_null = 0,
+    /// Print the value of a keyword if it is given
+    parse_echo = (1<<1),
+    /// Print the default value of a keyword, if it is NOT given
+    parse_echo_default = (1<<2),
+    /// Do not print the keyword
+    parse_silent = 0,
+    /// Raise error if the keyword is not provided
+    parse_required = (1<<16),
+    /// Successive calls to get_keyval() will override the previous values
+    /// when the keyword is not given any more
+    parse_override = (1<<17),
+    /// The call is being executed from a read_restart() function
+    parse_restart = (1<<18),
+    /// Alias for old default behavior (should be phased out)
+    parse_normal = (1<<2) | (1<<1) | (1<<17)
   };
 
   /// \brief Check that all the keywords within "conf" are in the list
@@ -146,6 +130,11 @@ public:
                   long &value,
                   long const &def_value = 0,
                   Parse_Mode const parse_mode = parse_normal);
+  bool get_keyval(std::string const &conf,
+                  char const *key,
+                  cvm::step_number &value,
+                  cvm::step_number const &def_value = 0,
+                  Parse_Mode const parse_mode = parse_normal);
   bool get_keyval(std::string const &conf,
                   char const *key,
                   std::string &value,
@@ -219,23 +208,57 @@ public:
 
 protected:
 
-  // Templates
-  template<typename TYPE> bool _get_keyval_scalar_(std::string const &conf,
-                                                   char const *key,
-                                                   TYPE &value,
-                                                   TYPE const &def_value,
-                                                   Parse_Mode const parse_mode);
-  bool _get_keyval_scalar_string_(std::string const &conf,
-                                  char const *key,
-                                  std::string &value,
-                                  std::string const &def_value,
-                                  Parse_Mode const parse_mode);
+  /// Get the string value of a keyword, and save it for later parsing
+  bool get_key_string_value(std::string const &conf,
+                            char const *key, std::string &data);
 
-  template<typename TYPE> bool _get_keyval_vector_(std::string const &conf,
-                                                   char const *key,
-                                                   std::vector<TYPE> &values,
-                                                   std::vector<TYPE> const &def_values,
-                                                   Parse_Mode const parse_mode);
+  /// Template for single-value keyword parsers
+  template<typename TYPE>
+  bool _get_keyval_scalar_(std::string const &conf,
+                           char const *key,
+                           TYPE &value,
+                           TYPE const &def_value,
+                           Parse_Mode const &parse_mode);
+
+  /// Template for multiple-value keyword parsers
+  template<typename TYPE>
+  bool _get_keyval_vector_(std::string const &conf,
+                           char const *key,
+                           std::vector<TYPE> &values,
+                           std::vector<TYPE> const &def_values,
+                           Parse_Mode const &parse_mode);
+
+  /// Extract the value of a variable from a string
+  template<typename TYPE>
+  int _get_keyval_scalar_value_(std::string const &key_str,
+                                std::string const &data,
+                                TYPE &value,
+                                TYPE const &def_value);
+
+  /// Handle the case where the user provides a keyword without value
+  template<typename TYPE>
+  int _get_keyval_scalar_novalue_(std::string const &key_str,
+                                  TYPE &value,
+                                  Parse_Mode const &parse_mode);
+
+  /// Record that the keyword has just been user-defined
+  template<typename TYPE>
+  void mark_key_set_user(std::string const &key_str,
+                         TYPE const &value,
+                         Parse_Mode const &parse_mode);
+
+  /// Record that the keyword has just been set to its default value
+  template<typename TYPE>
+  void mark_key_set_default(std::string const &key_str,
+                            TYPE const &def_value,
+                            Parse_Mode const &parse_mode);
+
+  /// Raise error condition due to the keyword being required!
+  void error_key_required(std::string const &key_str,
+                          Parse_Mode const &parse_mode);
+
+  /// True if the keyword has been set already
+  bool key_already_set(std::string const &key_str);
 
 public:
 
@@ -286,7 +309,7 @@ public:
                   size_t *save_pos = NULL);
 
   /// \brief Reads a configuration line, adds it to config_string, and returns
-  /// the stream \param is Input stream \param s String that will hold the
+  /// the stream \param is Input stream \param line String that will hold the
   /// configuration line, with comments stripped
   std::istream & read_config_line(std::istream &is, std::string &line);
 
@@ -299,7 +322,51 @@ public:
   /// from this position
   static int check_braces(std::string const &conf, size_t const start_pos);
 
+protected:
+
+  /// \brief List of legal keywords for this object: this is updated
+  /// by each call to colvarparse::get_keyval() or
+  /// colvarparse::key_lookup()
+  std::list<std::string> allowed_keywords;
+
+  /// How a keyword has been set
+  enum key_set_mode {
+    key_not_set = 0,
+    key_set_user = 1,
+    key_set_default = 2
+  };
+
+  /// Track which keywords have been already set, and how
+  std::map<std::string, key_set_mode> key_set_modes;
+
+  /// \brief List of delimiters for the values of each keyword in the
+  /// configuration string; all keywords will be stripped of their
+  /// values before the keyword check is performed
+  std::list<size_t>      data_begin_pos;
+
+  /// \brief List of delimiters for the values of each keyword in the
+  /// configuration string; all keywords will be stripped of their
+  /// values before the keyword check is performed
+  std::list<size_t>      data_end_pos;
+
+  /// \brief Add a new valid keyword to the list
+  void add_keyword(char const *key);
+
+  /// \brief Remove all the values from the config string
+  void strip_values(std::string &conf);
+
+  /// \brief Configuration string of the object (includes comments)
+  std::string config_string;
+
 };
 
 
+/// Bitwise OR between two Parse_mode flags
+inline colvarparse::Parse_Mode operator | (colvarparse::Parse_Mode const &mode1,
+                                           colvarparse::Parse_Mode const &mode2)
+{
+  return static_cast<colvarparse::Parse_Mode>(static_cast<int>(mode1) |
+                                              static_cast<int>(mode2));
+}
+
 #endif
diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp
index da9257eee2..5f8e82d30a 100644
--- a/lib/colvars/colvarproxy.cpp
+++ b/lib/colvars/colvarproxy.cpp
@@ -60,7 +60,7 @@ bool colvarproxy_system::total_forces_same_step() const
 
 inline int round_to_integer(cvm::real x)
 {
-  return std::floor(x+0.5);
+  return cvm::floor(x+0.5);
 }
 
 
@@ -129,7 +129,10 @@ cvm::rvector colvarproxy_system::position_distance(cvm::atom_pos const &pos1,
 
 
 
-colvarproxy_atoms::colvarproxy_atoms() {}
+colvarproxy_atoms::colvarproxy_atoms()
+{
+  updated_masses_ = updated_charges_ = false;
+}
 
 
 colvarproxy_atoms::~colvarproxy_atoms()
@@ -544,7 +547,7 @@ int colvarproxy_script::run_colvar_gradient_callback(
 
 colvarproxy_tcl::colvarproxy_tcl()
 {
-  _tcl_interp = NULL;
+  tcl_interp_ = NULL;
 }
 
 
@@ -573,7 +576,7 @@ char const *colvarproxy_tcl::tcl_obj_to_str(unsigned char *obj)
 int colvarproxy_tcl::tcl_run_force_callback()
 {
 #if defined(COLVARS_TCL)
-  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(_tcl_interp);
+  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(tcl_interp_);
   std::string cmd = std::string("calc_colvar_forces ")
     + cvm::to_str(cvm::step_absolute());
   int err = Tcl_Eval(tcl_interp, cmd.c_str());
@@ -596,7 +599,7 @@ int colvarproxy_tcl::tcl_run_colvar_callback(
 {
 #if defined(COLVARS_TCL)
 
-  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(_tcl_interp);
+  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(tcl_interp_);
   size_t i;
   std::string cmd = std::string("calc_") + name;
   for (i = 0; i < cvc_values.size(); i++) {
@@ -633,7 +636,7 @@ int colvarproxy_tcl::tcl_run_colvar_gradient_callback(
 {
 #if defined(COLVARS_TCL)
 
-  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(_tcl_interp);
+  Tcl_Interp *const tcl_interp = reinterpret_cast<Tcl_Interp *>(tcl_interp_);
   size_t i;
   std::string cmd = std::string("calc_") + name + "_gradient";
   for (i = 0; i < cvc_values.size(); i++) {
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index 3ff5f3c697..3bbdfe522e 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -29,7 +29,7 @@
 ///
 /// To interface to a new MD engine, the simplest solution is to derive a new
 /// class from \link colvarproxy \endlink.  Currently implemented are: \link
-/// colvarproxy_lammps, \endlink, \link colvarproxy_namd, \endlink, \link
+/// colvarproxy_lammps \endlink, \link colvarproxy_namd \endlink, \link
 /// colvarproxy_vmd \endlink.
 
 
@@ -227,11 +227,15 @@ public:
 
   inline std::vector<cvm::real> *modify_atom_masses()
   {
+    // assume that we are requesting masses to change them
+    updated_masses_ = true;
     return &atoms_masses;
   }
 
   inline std::vector<cvm::real> *modify_atom_charges()
   {
+    // assume that we are requesting charges to change them
+    updated_charges_ = true;
     return &atoms_charges;
   }
 
@@ -250,6 +254,18 @@ public:
     return &atoms_new_colvar_forces;
   }
 
+  /// Record whether masses have been updated
+  inline bool updated_masses() const
+  {
+    return updated_masses_;
+  }
+
+  /// Record whether masses have been updated
+  inline bool updated_charges() const
+  {
+    return updated_charges_;
+  }
+
 protected:
 
   /// \brief Array of 0-based integers used to uniquely associate atoms
@@ -268,6 +284,9 @@ protected:
   /// \brief Forces applied from colvars, to be communicated to the MD integrator
   std::vector<cvm::rvector> atoms_new_colvar_forces;
 
+  /// Whether the masses and charges have been updated from the host code
+  bool updated_masses_, updated_charges_;
+
   /// Used by all init_atom() functions: create a slot for an atom not
   /// requested yet; returns the index in the arrays
   int add_atom_slot(int atom_id);
@@ -522,7 +541,7 @@ public:
 protected:
 
   /// Pointer to Tcl interpreter object
-  void *_tcl_interp;
+  void *tcl_interp_;
 
   /// Set Tcl pointers
   virtual void init_tcl_pointers();
diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h
index bd84d077d7..2521fdf872 100644
--- a/lib/colvars/colvars_version.h
+++ b/lib/colvars/colvars_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2018-11-16"
+#define COLVARS_VERSION "2019-04-26"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index c9fe0497a9..1ad3283337 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -137,6 +137,10 @@ int colvarscript::run(int objc, unsigned char *const objv[])
 
   if (cmd == "update") {
     error_code |= proxy->update_input();
+    if (error_code) {
+      result += "Error updating the Colvars module.\n";
+      return error_code;
+    }
     error_code |= colvars->calc();
     error_code |= proxy->update_output();
     if (error_code) {
@@ -273,6 +277,10 @@ int colvarscript::run(int objc, unsigned char *const objv[])
 
 int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[]) {
 
+  if (objc < 3) {
+    result = "Missing arguments";
+    return COLVARSCRIPT_ERROR;
+  }
   std::string const subcmd(obj_to_str(objv[2]));
 
   if (subcmd == "value") {
@@ -323,6 +331,47 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[])
     return COLVARS_OK;
   }
 
+  if (subcmd == "getatomgroups") {
+    std::vector<std::vector<int> > lists = cv->get_atom_lists();
+    std::vector<std::vector<int> >::iterator li = lists.begin();
+
+    for ( ; li != lists.end(); ++li) {
+      result += "{";
+      std::vector<int>::iterator lj = (*li).begin();
+      for ( ; lj != (*li).end(); ++lj) {
+        result += cvm::to_str(*lj);
+        result += " ";
+      }
+      result += "} ";
+    }
+    return COLVARS_OK;
+  }
+
+  if (subcmd == "getatomids") {
+    std::vector<int>::iterator li = cv->atom_ids.begin();
+
+    for ( ; li != cv->atom_ids.end(); ++li) {
+      result += cvm::to_str(*li);
+      result += " ";
+    }
+    return COLVARS_OK;
+  }
+
+  if (subcmd == "getgradients") {
+    std::vector<cvm::rvector>::iterator li = cv->atomic_gradients.begin();
+
+    for ( ; li != cv->atomic_gradients.end(); ++li) {
+      result += "{";
+      int j;
+      for (j = 0; j < 3; ++j) {
+        result += cvm::to_str((*li)[j]);
+        result += " ";
+      }
+      result += "} ";
+    }
+    return COLVARS_OK;
+  }
+
   if (subcmd == "getappliedforce") {
     result = (cv->applied_force()).to_simple_string();
     return COLVARS_OK;
@@ -410,6 +459,10 @@ int colvarscript::proc_colvar(colvar *cv, int objc, unsigned char *const objv[])
 
 int colvarscript::proc_bias(colvarbias *b, int objc, unsigned char *const objv[]) {
 
+  if (objc < 3) {
+    result = "Missing arguments";
+    return COLVARSCRIPT_ERROR;
+  }
   std::string const subcmd(obj_to_str(objv[2]));
 
   if (subcmd == "energy") {
diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h
index 313dbd661b..341cb1f72c 100644
--- a/lib/colvars/colvarscript.h
+++ b/lib/colvars/colvarscript.h
@@ -191,8 +191,9 @@ inline static colvarbias *colvarbias_obj(void *pobj)
 
 #ifdef COLVARSCRIPT_CPP
 #define CVSCRIPT_COMM_FN(COMM,N_ARGS_MIN,N_ARGS_MAX,ARGS,FN_BODY)       \
-  int CVSCRIPT_COMM_FNAME(COMM)(void *pobj,                             \
-                                int objc, unsigned char *const objv[])  \
+  extern "C" int CVSCRIPT_COMM_FNAME(COMM)(void *pobj,                  \
+                                           int objc,                    \
+                                           unsigned char *const objv[]) \
   {                                                                     \
     colvarscript *script = colvarscript_obj();                          \
     script->clear_results();                                            \
diff --git a/lib/colvars/colvartypes.cpp b/lib/colvars/colvartypes.cpp
index 2b45d77e07..b81a943eab 100644
--- a/lib/colvars/colvartypes.cpp
+++ b/lib/colvars/colvartypes.cpp
@@ -19,6 +19,8 @@ bool      colvarmodule::rotation::monitor_crossings = false;
 cvm::real colvarmodule::rotation::crossing_threshold = 1.0E-02;
 
 
+namespace  {
+
 /// Numerical recipes diagonalization
 static int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot);
 
@@ -28,6 +30,7 @@ static int eigsrt(cvm::real *d, cvm::real **v);
 /// Transpose the matrix
 static int transpose(cvm::real **v);
 
+}
 
 
 std::string cvm::rvector::to_simple_string() const
@@ -245,13 +248,11 @@ cvm::quaternion::position_derivative_inner(cvm::rvector const &pos,
 // Seok C, Dill KA.  Using quaternions to calculate RMSD.  J Comput
 // Chem. 25(15):1849-57 (2004) DOI: 10.1002/jcc.20110 PubMed: 15376254
 
-void colvarmodule::rotation::build_matrix(std::vector<cvm::atom_pos> const &pos1,
-                                          std::vector<cvm::atom_pos> const &pos2,
-                                          cvm::matrix2d<cvm::real>         &S)
+void colvarmodule::rotation::build_correlation_matrix(
+                                        std::vector<cvm::atom_pos> const &pos1,
+                                        std::vector<cvm::atom_pos> const &pos2)
 {
   // build the correlation matrix
-  C.resize(3, 3);
-  C.reset();
   size_t i;
   for (i = 0; i < pos1.size(); i++) {
     C.xx() += pos1[i].x * pos2[i].x;
@@ -264,7 +265,11 @@ void colvarmodule::rotation::build_matrix(std::vector<cvm::atom_pos> const &pos1
     C.zy() += pos1[i].z * pos2[i].y;
     C.zz() += pos1[i].z * pos2[i].z;
   }
+}
 
+
+void colvarmodule::rotation::compute_overlap_matrix()
+{
   // build the "overlap" matrix, whose eigenvectors are stationary
   // points of the RMSD in the space of rotations
   S[0][0] =    C.xx() + C.yy() + C.zz();
@@ -286,37 +291,38 @@ void colvarmodule::rotation::build_matrix(std::vector<cvm::atom_pos> const &pos1
 }
 
 
-void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d<cvm::real> &S,
-                                                cvm::vector1d<cvm::real> &S_eigval,
-                                                cvm::matrix2d<cvm::real> &S_eigvec)
+void colvarmodule::rotation::diagonalize_matrix(
+                                            cvm::matrix2d<cvm::real> &m,
+                                            cvm::vector1d<cvm::real> &eigval,
+                                            cvm::matrix2d<cvm::real> &eigvec)
 {
-  S_eigval.resize(4);
-  S_eigval.reset();
-  S_eigvec.resize(4,4);
-  S_eigvec.reset();
+  eigval.resize(4);
+  eigval.reset();
+  eigvec.resize(4, 4);
+  eigvec.reset();
 
   // diagonalize
   int jac_nrot = 0;
-  if (jacobi(S.c_array(), S_eigval.c_array(), S_eigvec.c_array(), &jac_nrot) !=
+  if (jacobi(m.c_array(), eigval.c_array(), eigvec.c_array(), &jac_nrot) !=
       COLVARS_OK) {
     cvm::error("Too many iterations in routine jacobi.\n"
                "This is usually the result of an ill-defined set of atoms for "
                "rotational alignment (RMSD, rotateReference, etc).\n");
   }
-  eigsrt(S_eigval.c_array(), S_eigvec.c_array());
+  eigsrt(eigval.c_array(), eigvec.c_array());
   // jacobi saves eigenvectors by columns
-  transpose(S_eigvec.c_array());
+  transpose(eigvec.c_array());
 
   // normalize eigenvectors
   for (size_t ie = 0; ie < 4; ie++) {
     cvm::real norm2 = 0.0;
     size_t i;
     for (i = 0; i < 4; i++) {
-      norm2 += S_eigvec[ie][i] * S_eigvec[ie][i];
+      norm2 += eigvec[ie][i] * eigvec[ie][i];
     }
-    cvm::real const norm = std::sqrt(norm2);
+    cvm::real const norm = cvm::sqrt(norm2);
     for (i = 0; i < 4; i++) {
-      S_eigvec[ie][i] /= norm;
+      eigvec[ie][i] /= norm;
     }
   }
 }
@@ -324,23 +330,26 @@ void colvarmodule::rotation::diagonalize_matrix(cvm::matrix2d<cvm::real> &S,
 
 // Calculate the rotation, plus its derivatives
 
-void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> const &pos1,
-                                                   std::vector<cvm::atom_pos> const &pos2)
+void colvarmodule::rotation::calc_optimal_rotation(
+                                        std::vector<cvm::atom_pos> const &pos1,
+                                        std::vector<cvm::atom_pos> const &pos2)
 {
-  S.resize(4,4);
+  C.resize(3, 3);
+  C.reset();
+  build_correlation_matrix(pos1, pos2);
+
+  S.resize(4, 4);
   S.reset();
+  compute_overlap_matrix();
 
-  build_matrix(pos1, pos2, S);
-
-  S_backup.resize(4,4);
+  S_backup.resize(4, 4);
   S_backup = S;
 
   if (b_debug_gradients) {
-    cvm::log("S     = "+cvm::to_str(cvm::to_str(S_backup), cvm::cv_width, cvm::cv_prec)+"\n");
+    cvm::log("S     = "+cvm::to_str(S_backup, cvm::cv_width, cvm::cv_prec)+"\n");
   }
 
   diagonalize_matrix(S, S_eigval, S_eigvec);
-
   // eigenvalues and eigenvectors
   cvm::real const L0 = S_eigval[0];
   cvm::real const L1 = S_eigval[1];
@@ -524,7 +533,7 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co
                                   dq0_2[3][comp] * colvarmodule::debug_gradients_step_size);
 
         cvm::log(  "|(l_0+dl_0) - l_0^new|/l_0 = "+
-                   cvm::to_str(std::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+
+                   cvm::to_str(cvm::fabs(L0+DL0 - L0_new)/L0, cvm::cv_width, cvm::cv_prec)+
                    ", |(q_0+dq_0) - q_0^new| = "+
                    cvm::to_str((Q0+DQ0 - Q0_new).norm(), cvm::cv_width, cvm::cv_prec)+
                    "\n");
@@ -544,6 +553,9 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co
 
 #define n 4
 
+
+namespace {
+
 int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
 {
   int j,iq,ip,i;
@@ -567,7 +579,7 @@ int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
     sm=0.0;
     for (ip=0;ip<n-1;ip++) {
       for (iq=ip+1;iq<n;iq++)
-        sm += std::fabs(a[ip][iq]);
+        sm += cvm::fabs(a[ip][iq]);
     }
     if (sm == 0.0) {
       return COLVARS_OK;
@@ -578,20 +590,20 @@ int jacobi(cvm::real **a, cvm::real *d, cvm::real **v, int *nrot)
       tresh=0.0;
     for (ip=0;ip<n-1;ip++) {
       for (iq=ip+1;iq<n;iq++) {
-        g=100.0*std::fabs(a[ip][iq]);
-        if (i > 4 && (cvm::real)(std::fabs(d[ip])+g) == (cvm::real)std::fabs(d[ip])
-            && (cvm::real)(std::fabs(d[iq])+g) == (cvm::real)std::fabs(d[iq]))
+        g=100.0*cvm::fabs(a[ip][iq]);
+        if (i > 4 && (cvm::real)(cvm::fabs(d[ip])+g) == (cvm::real)cvm::fabs(d[ip])
+            && (cvm::real)(cvm::fabs(d[iq])+g) == (cvm::real)cvm::fabs(d[iq]))
           a[ip][iq]=0.0;
-        else if (std::fabs(a[ip][iq]) > tresh) {
+        else if (cvm::fabs(a[ip][iq]) > tresh) {
           h=d[iq]-d[ip];
-          if ((cvm::real)(std::fabs(h)+g) == (cvm::real)std::fabs(h))
+          if ((cvm::real)(cvm::fabs(h)+g) == (cvm::real)cvm::fabs(h))
             t=(a[ip][iq])/h;
           else {
             theta=0.5*h/(a[ip][iq]);
-            t=1.0/(std::fabs(theta)+std::sqrt(1.0+theta*theta));
+            t=1.0/(cvm::fabs(theta)+cvm::sqrt(1.0+theta*theta));
             if (theta < 0.0) t = -t;
           }
-          c=1.0/std::sqrt(1+t*t);
+          c=1.0/cvm::sqrt(1+t*t);
           s=t*c;
           tau=s/(1.0+c);
           h=t*a[ip][iq];
@@ -663,5 +675,7 @@ int transpose(cvm::real **v)
   return COLVARS_OK;
 }
 
+}
+
 #undef n
 #undef ROTATE
diff --git a/lib/colvars/colvartypes.h b/lib/colvars/colvartypes.h
index 4ef9557dcb..9973d92e98 100644
--- a/lib/colvars/colvartypes.h
+++ b/lib/colvars/colvartypes.h
@@ -10,7 +10,6 @@
 #ifndef COLVARTYPES_H
 #define COLVARTYPES_H
 
-#include <cmath>
 #include <vector>
 
 #include "colvarmodule.h"
@@ -220,7 +219,7 @@ public:
 
   inline cvm::real norm() const
   {
-    return std::sqrt(this->norm2());
+    return cvm::sqrt(this->norm2());
   }
 
   inline cvm::real sum() const
@@ -801,7 +800,7 @@ public:
 
   inline cvm::real norm() const
   {
-    return std::sqrt(this->norm2());
+    return cvm::sqrt(this->norm2());
   }
 
   inline cvm::rvector unit() const
@@ -1008,17 +1007,17 @@ public:
                                     cvm::real theta_in,
                                     cvm::real psi_in)
   {
-    q0 = ( (std::cos(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::cos(psi_in/2.0)) +
-           (std::sin(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::sin(psi_in/2.0)) );
+    q0 = ( (cvm::cos(phi_in/2.0)) * (cvm::cos(theta_in/2.0)) * (cvm::cos(psi_in/2.0)) +
+           (cvm::sin(phi_in/2.0)) * (cvm::sin(theta_in/2.0)) * (cvm::sin(psi_in/2.0)) );
 
-    q1 = ( (std::sin(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::cos(psi_in/2.0)) -
-           (std::cos(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::sin(psi_in/2.0)) );
+    q1 = ( (cvm::sin(phi_in/2.0)) * (cvm::cos(theta_in/2.0)) * (cvm::cos(psi_in/2.0)) -
+           (cvm::cos(phi_in/2.0)) * (cvm::sin(theta_in/2.0)) * (cvm::sin(psi_in/2.0)) );
 
-    q2 = ( (std::cos(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::cos(psi_in/2.0)) +
-           (std::sin(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::sin(psi_in/2.0)) );
+    q2 = ( (cvm::cos(phi_in/2.0)) * (cvm::sin(theta_in/2.0)) * (cvm::cos(psi_in/2.0)) +
+           (cvm::sin(phi_in/2.0)) * (cvm::cos(theta_in/2.0)) * (cvm::sin(psi_in/2.0)) );
 
-    q3 = ( (std::cos(phi_in/2.0)) * (std::cos(theta_in/2.0)) * (std::sin(psi_in/2.0)) -
-           (std::sin(phi_in/2.0)) * (std::sin(theta_in/2.0)) * (std::cos(psi_in/2.0)) );
+    q3 = ( (cvm::cos(phi_in/2.0)) * (cvm::cos(theta_in/2.0)) * (cvm::sin(psi_in/2.0)) -
+           (cvm::sin(phi_in/2.0)) * (cvm::sin(theta_in/2.0)) * (cvm::cos(psi_in/2.0)) );
   }
 
   /// \brief Default constructor
@@ -1115,7 +1114,7 @@ public:
   /// Norm of the quaternion
   inline cvm::real norm() const
   {
-    return std::sqrt(this->norm2());
+    return cvm::sqrt(this->norm2());
   }
 
   /// Return the conjugate quaternion
@@ -1177,7 +1176,7 @@ public:
   }
 
   /// \brief Provides the quaternion product.  \b NOTE: for the inner
-  /// product use: \code h.inner (q); \endcode
+  /// product use: `h.inner (q);`
   friend inline cvm::quaternion operator * (cvm::quaternion const &h,
                                             cvm::quaternion const &q)
   {
@@ -1263,7 +1262,7 @@ public:
     cvm::real const cos_omega = this->q0*Q2.q0 + this->q1*Q2.q1 +
       this->q2*Q2.q2 + this->q3*Q2.q3;
 
-    cvm::real const omega = std::acos( (cos_omega > 1.0) ? 1.0 :
+    cvm::real const omega = cvm::acos( (cos_omega > 1.0) ? 1.0 :
                                        ( (cos_omega < -1.0) ? -1.0 : cos_omega) );
 
     // get the minimum distance: x and -x are the same quaternion
@@ -1278,11 +1277,11 @@ public:
   inline cvm::quaternion dist2_grad(cvm::quaternion const &Q2) const
   {
     cvm::real const cos_omega = this->q0*Q2.q0 + this->q1*Q2.q1 + this->q2*Q2.q2 + this->q3*Q2.q3;
-    cvm::real const omega = std::acos( (cos_omega > 1.0) ? 1.0 :
+    cvm::real const omega = cvm::acos( (cos_omega > 1.0) ? 1.0 :
                                        ( (cos_omega < -1.0) ? -1.0 : cos_omega) );
-    cvm::real const sin_omega = std::sin(omega);
+    cvm::real const sin_omega = cvm::sin(omega);
 
-    if (std::fabs(sin_omega) < 1.0E-14) {
+    if (cvm::fabs(sin_omega) < 1.0E-14) {
       // return a null 4d vector
       return cvm::quaternion(0.0, 0.0, 0.0, 0.0);
     }
@@ -1338,14 +1337,16 @@ public:
   /// \brief Perform gradient tests
   bool b_debug_gradients;
 
-  /// \brief Positions to superimpose: the rotation should brings pos1
-  /// into pos2
-  std::vector<cvm::atom_pos> pos1, pos2;
-
+  /// Correlation matrix C (3, 3)
   cvm::rmatrix C;
 
+  /// Overlap matrix S (4, 4)
   cvm::matrix2d<cvm::real> S;
+
+  /// Eigenvalues of S
   cvm::vector1d<cvm::real> S_eigval;
+
+  /// Eigenvectors of S
   cvm::matrix2d<cvm::real> S_eigvec;
 
   /// Used for debugging gradients
@@ -1404,8 +1405,8 @@ public:
     : b_debug_gradients(false)
   {
     cvm::rvector const axis_n = axis.unit();
-    cvm::real const sina = std::sin(angle/2.0);
-    q = cvm::quaternion(std::cos(angle/2.0),
+    cvm::real const sina = cvm::sin(angle/2.0);
+    q = cvm::quaternion(cvm::cos(angle/2.0),
                         sina * axis_n.x, sina * axis_n.y, sina * axis_n.z);
   }
 
@@ -1437,7 +1438,7 @@ public:
   inline cvm::real spin_angle(cvm::rvector const &axis) const
   {
     cvm::rvector const q_vec = q.get_vector();
-    cvm::real alpha = (180.0/PI) * 2.0 * std::atan2(axis * q_vec, q.q0);
+    cvm::real alpha = (180.0/PI) * 2.0 * cvm::atan2(axis * q_vec, q.q0);
     while (alpha >  180.0) alpha -= 360;
     while (alpha < -180.0) alpha += 360;
     return alpha;
@@ -1473,9 +1474,9 @@ public:
   {
     cvm::rvector const q_vec = q.get_vector();
     cvm::real const alpha =
-      (180.0/PI) * 2.0 * std::atan2(axis * q_vec, q.q0);
+      (180.0/PI) * 2.0 * cvm::atan2(axis * q_vec, q.q0);
 
-    cvm::real const cos_spin_2 = std::cos(alpha * (PI/180.0) * 0.5);
+    cvm::real const cos_spin_2 = cvm::cos(alpha * (PI/180.0) * 0.5);
     cvm::real const cos_theta_2 = ( (cos_spin_2 != 0.0) ?
                                     (q.q0 / cos_spin_2) :
                                     (0.0) );
@@ -1489,7 +1490,7 @@ public:
     cvm::rvector const q_vec = q.get_vector();
     cvm::real const iprod = axis * q_vec;
 
-    cvm::real const cos_spin_2 = std::cos(std::atan2(iprod, q.q0));
+    cvm::real const cos_spin_2 = cvm::cos(cvm::atan2(iprod, q.q0));
 
     if (q.q0 != 0.0)  {
 
@@ -1529,15 +1530,17 @@ protected:
   /// eigenvalue crossing)
   cvm::quaternion q_old;
 
-  /// Build the overlap matrix S (used by calc_optimal_rotation())
-  void build_matrix(std::vector<cvm::atom_pos> const &pos1,
-                    std::vector<cvm::atom_pos> const &pos2,
-                    cvm::matrix2d<cvm::real>         &S);
+  /// Build the correlation matrix C (used by calc_optimal_rotation())
+  void build_correlation_matrix(std::vector<cvm::atom_pos> const &pos1,
+                                std::vector<cvm::atom_pos> const &pos2);
 
-  /// Diagonalize the overlap matrix S (used by calc_optimal_rotation())
-  void diagonalize_matrix(cvm::matrix2d<cvm::real> &S,
-                          cvm::vector1d<cvm::real> &S_eigval,
-                          cvm::matrix2d<cvm::real> &S_eigvec);
+  /// Compute the overlap matrix S (used by calc_optimal_rotation())
+  void compute_overlap_matrix();
+
+  /// Diagonalize a given matrix m (used by calc_optimal_rotation())
+  static void diagonalize_matrix(cvm::matrix2d<cvm::real> &m,
+                                 cvm::vector1d<cvm::real> &eigval,
+                                 cvm::matrix2d<cvm::real> &eigvec);
 };
 
 
diff --git a/lib/colvars/colvarvalue.cpp b/lib/colvars/colvarvalue.cpp
index 86b99ed3d6..accc5defec 100644
--- a/lib/colvars/colvarvalue.cpp
+++ b/lib/colvars/colvarvalue.cpp
@@ -144,10 +144,10 @@ void colvarvalue::apply_constraints()
   case colvarvalue::type_quaternionderiv:
     break;
   case colvarvalue::type_unit3vector:
-    rvector_value /= std::sqrt(rvector_value.norm2());
+    rvector_value /= cvm::sqrt(rvector_value.norm2());
     break;
   case colvarvalue::type_quaternion:
-    quaternion_value /= std::sqrt(quaternion_value.norm2());
+    quaternion_value /= cvm::sqrt(quaternion_value.norm2());
     break;
   case colvarvalue::type_vector:
     if (elem_types.size() > 0) {
@@ -579,7 +579,7 @@ colvarvalue colvarvalue::dist2_grad(colvarvalue const &x2) const
       cvm::rvector const &v1 = this->rvector_value;
       cvm::rvector const &v2 = x2.rvector_value;
       cvm::real const cos_t = v1 * v2;
-      cvm::real const sin_t = std::sqrt(1.0 - cos_t*cos_t);
+      cvm::real const sin_t = cvm::sqrt(1.0 - cos_t*cos_t);
       return colvarvalue( 2.0 * sin_t *
                           cvm::rvector((-1.0) * sin_t * v2.x +
                                        cos_t/sin_t * (v1.x - cos_t*v2.x),
@@ -630,7 +630,7 @@ colvarvalue const colvarvalue::interpolate(colvarvalue const &x1,
     break;
   case colvarvalue::type_unit3vector:
   case colvarvalue::type_quaternion:
-    if (interp.norm()/std::sqrt(d2) < 1.0e-6) {
+    if (interp.norm()/cvm::sqrt(d2) < 1.0e-6) {
       cvm::error("Error: interpolation between "+cvm::to_str(x1)+" and "+
                  cvm::to_str(x2)+" with lambda = "+cvm::to_str(lambda)+
                  " is undefined: result = "+cvm::to_str(interp)+"\n",
diff --git a/lib/colvars/colvarvalue.h b/lib/colvars/colvarvalue.h
index 25255e2f7c..29b535a1a8 100644
--- a/lib/colvars/colvarvalue.h
+++ b/lib/colvars/colvarvalue.h
@@ -17,22 +17,22 @@
 /// \brief Value of a collective variable: this is a metatype which
 /// can be set at runtime.  By default it is set to be a scalar
 /// number, and can be treated as such in all operations (this is
-/// done by most \link cvc \endlink implementations).
+/// done by most \link colvar::cvc \endlink implementations).
 ///
 /// \link colvarvalue \endlink allows \link colvar \endlink to be
 /// treat different data types.  By default, a \link colvarvalue
 /// \endlink variable is a scalar number.  To use it as
 /// another type, declare and initialize it as
-/// \code colvarvalue x(colvarvalue::type_xxx)\endcode, use \link x.type
-/// (colvarvalue::type_xxx) \endlink at a later stage, or if unset,
-///  assign the type with \code x = y; \endcode, provided y is correctly set.
+/// `colvarvalue x(colvarvalue::type_xxx)`, use `x.type (colvarvalue::type_xxx)`
+///  at a later stage, or if unset,
+///  assign the type with `x = y;`, provided y is correctly set.
 ///
 /// All operators (either unary or binary) on a \link
 /// colvarvalue \endlink object performs one or more checks on the
 /// \link Type \endlink, except when reading from a stream, when there is no way to
-/// detect the \link Type \endlink.  To use  \code is >> x; \endcode x \b MUST
+/// detect the \link Type \endlink.  To use  `is >> x;` x \b MUST
 /// already have a type correcly set up for properly parsing the
-/// stream. No problem of course with the output streams: \code os << x; \endcode
+/// stream. No problem of course with the output streams: `os << x;`
 ///
 /// \em Note \em on \em performance: to avoid type checks in a long array of \link
 /// colvarvalue \endlink objects, use one of the existing "_opt" functions or implement a new one
@@ -159,7 +159,7 @@ public:
   /// \brief If the variable has constraints (e.g. unitvector or
   /// quaternion), transform it to satisfy them; this function needs
   /// to be called only when the \link colvarvalue \endlink
-  /// is calculated outside of \link cvc \endlink objects
+  /// is calculated outside of \link colvar::cvc \endlink objects
   void apply_constraints();
 
   /// Get the current type
@@ -184,7 +184,7 @@ public:
   /// Norm of this colvarvalue
   inline cvm::real norm() const
   {
-    return std::sqrt(this->norm2());
+    return cvm::sqrt(this->norm2());
   }
 
   /// Sum of the components of this colvarvalue (if more than one dimension)
@@ -728,7 +728,7 @@ inline cvm::real colvarvalue::dist2(colvarvalue const &x2) const
   case colvarvalue::type_unit3vector:
   case colvarvalue::type_unit3vectorderiv:
     // angle between (*this) and x2 is the distance
-    return std::acos(this->rvector_value * x2.rvector_value) * std::acos(this->rvector_value * x2.rvector_value);
+    return cvm::acos(this->rvector_value * x2.rvector_value) * cvm::acos(this->rvector_value * x2.rvector_value);
   case colvarvalue::type_quaternion:
   case colvarvalue::type_quaternionderiv:
     // angle between (*this) and x2 is the distance, the quaternion
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index ff74602b41..651999f79c 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -153,18 +153,29 @@ void colvarproxy_lammps::init(const char *conf_file)
   if (_lmp->update->ntimestep != 0) {
     cvm::log("Setting initial step number from LAMMPS: "+
              cvm::to_str(_lmp->update->ntimestep)+"\n");
-    colvars->it = colvars->it_restart = _lmp->update->ntimestep;
+    colvars->it = colvars->it_restart =
+      static_cast<cvm::step_number>(_lmp->update->ntimestep);
   }
 
   if (cvm::debug()) {
-    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
-    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
-    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
-    log(cvm::line_marker);
-    log("Info: done initializing the colvars proxy object.\n");
+    cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    cvm::log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    cvm::log(cvm::line_marker);
+    cvm::log("Info: done initializing the colvars proxy object.\n");
   }
 }
 
+void colvarproxy_lammps::add_config_file(const char *conf_file)
+{
+  colvars->read_config_file(conf_file);
+}
+
+void colvarproxy_lammps::add_config_string(const std::string &conf)
+{
+  colvars->read_config_string(conf);
+}
+
 colvarproxy_lammps::~colvarproxy_lammps()
 {
   delete _random;
@@ -185,7 +196,7 @@ int colvarproxy_lammps::setup()
 double colvarproxy_lammps::compute()
 {
   if (cvm::debug()) {
-    log(std::string(cvm::line_marker)+
+    cvm::log(std::string(cvm::line_marker)+
         "colvarproxy_lammps step no. "+
         cvm::to_str(_lmp->update->ntimestep)+" [first - last = "+
         cvm::to_str(_lmp->update->beginstep)+" - "+
@@ -238,20 +249,20 @@ double colvarproxy_lammps::compute()
   bias_energy = 0.0;
 
   if (cvm::debug()) {
-    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
-    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
-    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
-    log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
+    cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    cvm::log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
   }
 
   // call the collective variable module
   colvars->calc();
 
   if (cvm::debug()) {
-    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
-    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
-    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
-    log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
+    cvm::log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    cvm::log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    cvm::log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    cvm::log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
   }
 
   return bias_energy;
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index cdd86cbd16..c3d9dbb35f 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -103,6 +103,11 @@ class colvarproxy_lammps : public colvarproxy {
   // Write files expected from Colvars (called by post_run())
   void write_output_files();
 
+  // read additional config from file
+  void add_config_file(char const *config_filename);
+
+  // read additional config from string
+  void add_config_string(const std::string &config);
 
   // implementation of pure methods from base class
  public:
diff --git a/src/USER-COLVARS/colvarproxy_lammps_version.h b/src/USER-COLVARS/colvarproxy_lammps_version.h
index edd6778c64..0a4f9fdf4f 100644
--- a/src/USER-COLVARS/colvarproxy_lammps_version.h
+++ b/src/USER-COLVARS/colvarproxy_lammps_version.h
@@ -1,5 +1,5 @@
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2018-08-29"
+#define COLVARPROXY_VERSION "2019-04-09"
 // This file is part of the Collective Variables module (Colvars).
 // The original version of Colvars and its updates are located at:
 // https://github.com/colvars/colvars
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 545ceb7b0e..ff0e8fb334 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -480,6 +480,31 @@ void FixColvars::one_time_init()
 
 /* ---------------------------------------------------------------------- */
 
+int FixColvars::modify_param(int narg, char **arg)
+{
+  if (strcmp(arg[0],"configfile") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (me == 0) {
+      if (! proxy)
+        error->one(FLERR,"Cannot use fix_modify before initialization");
+      proxy->add_config_file(arg[1]);
+    }
+    return 2;
+  } else if (strcmp(arg[0],"config") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (me == 0) {
+      if (! proxy)
+        error->one(FLERR,"Cannot use fix_modify before initialization");
+      std::string conf(arg[1]);
+      proxy->add_config_string(conf);
+    }
+    return 2;
+  }
+  return 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixColvars::setup(int vflag)
 {
   const tagint * const tag  = atom->tag;
diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h
index 3029ba9db5..a0c197fca4 100644
--- a/src/USER-COLVARS/fix_colvars.h
+++ b/src/USER-COLVARS/fix_colvars.h
@@ -50,6 +50,7 @@ class FixColvars : public Fix {
   virtual int setmask();
   virtual void init();
   virtual void setup(int);
+  virtual int modify_param(int, char **);
   virtual void min_setup(int vflag) {setup(vflag);};
   virtual void min_post_force(int);
   virtual void post_force(int);

From d7da1db745128ed3c10c78d73613f88a8ed6a492 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 1 May 2019 08:20:24 -0400
Subject: [PATCH 104/311] teach CMake that verlet/lrt/intel depends on KSPACE

---
 cmake/CMakeLists.txt | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index dbbbc7f7ac..63bc168271 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1220,8 +1220,7 @@ if(PKG_USER-INTEL)
                          ${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp
                          ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp
                          ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp
-                         ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp
-                         ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
+                         ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp)
 
   set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}")
 
@@ -1230,9 +1229,12 @@ if(PKG_USER-INTEL)
   RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h)
   RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h)
   RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h)
-  RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
 
   get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES)
+  if(PKG_KSPACE)
+    list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp)
+    RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h)
+  endif()
 
   list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES})
   include_directories(${USER-INTEL_SOURCES_DIR})

From d7dd78126c6423d6ecbdec7a93f505272fcbe0b3 Mon Sep 17 00:00:00 2001
From: Oliver Henrich <ohenrich@users.noreply.github.com>
Date: Thu, 2 May 2019 16:48:41 +0100
Subject: [PATCH 105/311] Homogenised label of relative hbond and stk strength
 to conform with oxDNA literature

---
 src/USER-CGDNA/pair_oxdna2_coaxstk.cpp |  2 +-
 src/USER-CGDNA/pair_oxdna2_dh.cpp      |  4 ++--
 src/USER-CGDNA/pair_oxdna_coaxstk.cpp  |  2 +-
 src/USER-CGDNA/pair_oxdna_hbond.cpp    | 12 ++++++------
 src/USER-CGDNA/pair_oxdna_stk.cpp      | 12 ++++++------
 src/USER-CGDNA/pair_oxdna_xstk.cpp     |  2 +-
 6 files changed, 17 insertions(+), 17 deletions(-)

diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index f54197aea7..dfea97f0bf 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -62,9 +62,9 @@ PairOxdna2Coaxstk::~PairOxdna2Coaxstk()
     memory->destroy(cut_cxst_hi);
     memory->destroy(cut_cxst_lc);
     memory->destroy(cut_cxst_hc);
+    memory->destroy(cutsq_cxst_hc);
     memory->destroy(b_cxst_lo);
     memory->destroy(b_cxst_hi);
-    memory->destroy(cutsq_cxst_hc);
 
     memory->destroy(a_cxst1);
     memory->destroy(theta_cxst1_0);
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index 10e7121427..b4afad12db 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -225,8 +225,8 @@ void PairOxdna2Dh::compute(int eflag, int vflag)
 
         // increment energy and virial
 
-          if (evflag) ev_tally(a,b,nlocal,newton_pair,
-                  evdwl,0.0,fpair,delr[0],delr[1],delr[2]);
+        if (evflag) ev_tally(a,b,nlocal,newton_pair,
+                evdwl,0.0,fpair,delr[0],delr[1],delr[2]);
       }
 
     }
diff --git a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
index 6d3061620d..6f3fa4fa4e 100644
--- a/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_coaxstk.cpp
@@ -62,9 +62,9 @@ PairOxdnaCoaxstk::~PairOxdnaCoaxstk()
     memory->destroy(cut_cxst_hi);
     memory->destroy(cut_cxst_lc);
     memory->destroy(cut_cxst_hc);
+    memory->destroy(cutsq_cxst_hc); 
     memory->destroy(b_cxst_lo);
     memory->destroy(b_cxst_hi);
-    memory->destroy(cutsq_cxst_hc);
 
     memory->destroy(a_cxst1);
     memory->destroy(theta_cxst1_0);
diff --git a/src/USER-CGDNA/pair_oxdna_hbond.cpp b/src/USER-CGDNA/pair_oxdna_hbond.cpp
index d2aa236a05..8cd28f10c8 100644
--- a/src/USER-CGDNA/pair_oxdna_hbond.cpp
+++ b/src/USER-CGDNA/pair_oxdna_hbond.cpp
@@ -40,7 +40,7 @@ using namespace MFOxdna;
 
 // sequence-specific base-pairing strength
 // A:0 C:1 G:2 T:3, 5'- (i,j) -3'
-static const double alpha[4][4] =
+static const double alpha_hb[4][4] = 
 {{1.00000,1.00000,1.00000,0.82915},
  {1.00000,1.00000,1.15413,1.00000},
  {1.00000,1.15413,1.00000,1.00000},
@@ -71,10 +71,10 @@ PairOxdnaHbond::~PairOxdnaHbond()
     memory->destroy(cut_hb_hi);
     memory->destroy(cut_hb_lc);
     memory->destroy(cut_hb_hc);
+    memory->destroy(cutsq_hb_hc);
     memory->destroy(b_hb_lo);
     memory->destroy(b_hb_hi);
     memory->destroy(shift_hb);
-    memory->destroy(cutsq_hb_hc);
 
     memory->destroy(a_hb1);
     memory->destroy(theta_hb1_0);
@@ -732,7 +732,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
     for (int j = MAX(jlo,i); j <= jhi; j++) {
 
       epsilon_hb[i][j] = epsilon_hb_one;
-      if (seqdepflag) epsilon_hb[i][j] *= alpha[i-1][j-1];
+      if (seqdepflag) epsilon_hb[i][j] *= alpha_hb[i-1][j-1];
       a_hb[i][j] = a_hb_one;
       cut_hb_0[i][j] = cut_hb_0_one;
       cut_hb_c[i][j] = cut_hb_c_one;
@@ -743,7 +743,7 @@ void PairOxdnaHbond::coeff(int narg, char **arg)
       b_hb_lo[i][j] = b_hb_lo_one;
       b_hb_hi[i][j] = b_hb_hi_one;
       shift_hb[i][j] = shift_hb_one;
-      if (seqdepflag) shift_hb[i][j] *= alpha[i-1][j-1];
+      if (seqdepflag) shift_hb[i][j] *= alpha_hb[i-1][j-1];
 
       a_hb1[i][j] = a_hb1_one;
       theta_hb1_0[i][j] = theta_hb1_0_one;
@@ -831,7 +831,7 @@ double PairOxdnaHbond::init_one(int i, int j)
   }
 
   if (seqdepflag) {
-    epsilon_hb[j][i] = epsilon_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+    epsilon_hb[j][i] = epsilon_hb[i][j] / alpha_hb[i-1][j-1] * alpha_hb[j-1][i-1];
   }
   else {
     epsilon_hb[j][i] = epsilon_hb[i][j];
@@ -846,7 +846,7 @@ double PairOxdnaHbond::init_one(int i, int j)
   cut_hb_lc[j][i] = cut_hb_lc[i][j];
   cut_hb_hc[j][i] = cut_hb_hc[i][j];
   if (seqdepflag) {
-    shift_hb[j][i] = shift_hb[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+    shift_hb[j][i] = shift_hb[i][j] / alpha_hb[i-1][j-1] * alpha_hb[j-1][i-1];
   }
   else {
     shift_hb[j][i] = shift_hb[i][j];
diff --git a/src/USER-CGDNA/pair_oxdna_stk.cpp b/src/USER-CGDNA/pair_oxdna_stk.cpp
index 4cbc0317dd..93c65979ac 100644
--- a/src/USER-CGDNA/pair_oxdna_stk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_stk.cpp
@@ -40,7 +40,7 @@ using namespace MFOxdna;
 
 // sequence-specific stacking strength
 // A:0 C:1 G:2 T:3, 5'- (i,j) -3'
-static const double alpha[4][4] =
+static const double eta_st[4][4] =
 {{1.11960,1.00852,0.96950,0.99632},
  {1.01889,0.97804,1.02681,0.96950},
  {0.98169,1.05913,0.97804,1.00852},
@@ -156,7 +156,7 @@ void PairOxdnaStk::compute(int eflag, int vflag)
   evdwl = 0.0;
   ev_init(eflag,vflag);
 
-  // loop over stacking interaction neighours using bond topology
+  // loop over stacking interaction neighbors using bond topology
 
   for (in = 0; in < nbondlist; in++) {
 
@@ -774,7 +774,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
     for (int j = MAX(jlo,i); j <= jhi; j++) {
 
       epsilon_st[i][j] = epsilon_st_one;
-      if (seqdepflag) epsilon_st[i][j] *= alpha[i-1][j-1];
+      if (seqdepflag) epsilon_st[i][j] *= eta_st[i-1][j-1];
       a_st[i][j] = a_st_one;
       cut_st_0[i][j] = cut_st_0_one;
       cut_st_c[i][j] = cut_st_c_one;
@@ -785,7 +785,7 @@ void PairOxdnaStk::coeff(int narg, char **arg)
       b_st_lo[i][j] = b_st_lo_one;
       b_st_hi[i][j] = b_st_hi_one;
       shift_st[i][j] = shift_st_one;
-      if (seqdepflag) shift_st[i][j] *= alpha[i-1][j-1];
+      if (seqdepflag) shift_st[i][j] *= eta_st[i-1][j-1];
 
       a_st4[i][j] = a_st4_one;
       theta_st4_0[i][j] = theta_st4_0_one;
@@ -865,7 +865,7 @@ double PairOxdnaStk::init_one(int i, int j)
   }
 
   if (seqdepflag) {
-    epsilon_st[j][i] = epsilon_st[i][j]  / alpha[i-1][j-1] * alpha[j-1][i-1];
+    epsilon_st[j][i] = epsilon_st[i][j]  / eta_st[i-1][j-1] * eta_st[j-1][i-1];
   }
   else {
     epsilon_st[j][i] = epsilon_st[i][j];
@@ -880,7 +880,7 @@ double PairOxdnaStk::init_one(int i, int j)
   cut_st_lc[j][i] = cut_st_lc[i][j];
   cut_st_hc[j][i] = cut_st_hc[i][j];
   if (seqdepflag) {
-    shift_st[j][i] = shift_st[i][j] / alpha[i-1][j-1] * alpha[j-1][i-1];
+    shift_st[j][i] = shift_st[i][j] / eta_st[i-1][j-1] * eta_st[j-1][i-1];
   }
   else {
     shift_st[j][i] = shift_st[i][j];
diff --git a/src/USER-CGDNA/pair_oxdna_xstk.cpp b/src/USER-CGDNA/pair_oxdna_xstk.cpp
index 071886556c..1365d0d2b2 100644
--- a/src/USER-CGDNA/pair_oxdna_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna_xstk.cpp
@@ -62,9 +62,9 @@ PairOxdnaXstk::~PairOxdnaXstk()
     memory->destroy(cut_xst_hi);
     memory->destroy(cut_xst_lc);
     memory->destroy(cut_xst_hc);
+    memory->destroy(cutsq_xst_hc);
     memory->destroy(b_xst_lo);
     memory->destroy(b_xst_hi);
-    memory->destroy(cutsq_xst_hc);
 
     memory->destroy(a_xst1);
     memory->destroy(theta_xst1_0);

From 3baf15ed6f91c105e451680e1e2e453c05b6a361 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 11:35:18 -0400
Subject: [PATCH 106/311] apply bugfix from PR #1446 to allow switching from
 variable thermo output back to evenly spaced

---
 src/output.cpp | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/src/output.cpp b/src/output.cpp
index 884647f478..55eaeb0aaa 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -675,8 +675,13 @@ void Output::set_thermo(int narg, char **arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal thermo command");
 
+  // always reset var_thermo, so it is possible to switch back from
+  // variable spaced thermo outputs to constant spaced ones.
+
+  delete [] var_thermo;
+  var_thermo = NULL;
+
   if (strstr(arg[0],"v_") == arg[0]) {
-    delete [] var_thermo;
     int n = strlen(&arg[0][2]) + 1;
     var_thermo = new char[n];
     strcpy(var_thermo,&arg[0][2]);

From a70f9c4f954667539526198026e5836a8cdfe14c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 13:47:57 -0400
Subject: [PATCH 107/311] support using a variable instead of a constant
 interval for fix print

---
 doc/src/fix_print.txt | 17 ++++++++++++-
 src/fix_print.cpp     | 58 +++++++++++++++++++++++++++++++++++--------
 src/fix_print.h       |  4 +++
 3 files changed, 67 insertions(+), 12 deletions(-)

diff --git a/doc/src/fix_print.txt b/doc/src/fix_print.txt
index d23c1103d3..cafc180718 100644
--- a/doc/src/fix_print.txt
+++ b/doc/src/fix_print.txt
@@ -14,7 +14,7 @@ fix ID group-ID print N string keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
 print = style name of this fix command :l
-N = print every N steps :l
+N = print every N steps; N can be a variable (see below) :l
 string = text string to print with optional variable names :l
 zero or more keyword/value pairs may be appended :l
 keyword = {file} or {append} or {screen} or {title} :l
@@ -40,6 +40,21 @@ If it contains variables it must be enclosed in double quotes to
 insure they are not evaluated when the input script line is read, but
 will instead be evaluated each time the string is printed.
 
+Instead of a numeric value, N can be specified as an "equal-style
+variable"_variable.html, which should be specified as v_name, where
+name is the variable name.  In this case, the variable is evaluated at
+the beginning of a run to determine the [next] timestep at which the
+string will be written out.  On that timestep, the variable will be
+evaluated again to determine the next timestep, etc.
+Thus the variable should return timestep values.  See the stagger()
+and logfreq() and stride() math functions for "equal-style
+variables"_variable.html, as examples of useful functions to use in
+this context. For example, the following commands will print output at
+timesteps 10,20,30,100,200,300,1000,2000,etc:
+
+variable        s equal logfreq(10,3,10)
+fix extra all print v_s "Coords of marker atom = $x $y $z" :pre
+
 The specified group-ID is ignored by this fix.
 
 See the "variable"_variable.html command for a description of {equal}
diff --git a/src/fix_print.cpp b/src/fix_print.cpp
index 969fcf8140..f6db88114a 100644
--- a/src/fix_print.cpp
+++ b/src/fix_print.cpp
@@ -29,11 +29,18 @@ using namespace FixConst;
 
 FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  fp(NULL), string(NULL), copy(NULL), work(NULL)
+  fp(NULL), string(NULL), copy(NULL), work(NULL), var_print(NULL)
 {
   if (narg < 5) error->all(FLERR,"Illegal fix print command");
-  nevery = force->inumeric(FLERR,arg[3]);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix print command");
+  if (strstr(arg[3],"v_") == arg[3]) {
+    int n = strlen(&arg[3][2]) + 1;
+    var_print = new char[n];
+    strcpy(var_print,&arg[3][2]);
+    nevery = 1;
+  } else {
+    nevery = force->inumeric(FLERR,arg[3]);
+    if (nevery <= 0) error->all(FLERR,"Illegal fix print command");
+  }
 
   MPI_Comm_rank(world,&me);
 
@@ -89,13 +96,6 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
   }
 
   delete [] title;
-
-  // add nfirst to all computes that store invocation times
-  // since don't know a priori which are invoked via variables by this fix
-  // once in end_of_step() can set timestep for ones actually invoked
-
-  const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery;
-  modify->addstep_compute_all(nfirst);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -103,6 +103,7 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
 FixPrint::~FixPrint()
 {
   delete [] string;
+  delete [] var_print;
   memory->sfree(copy);
   memory->sfree(work);
 
@@ -120,8 +121,35 @@ int FixPrint::setmask()
 
 /* ---------------------------------------------------------------------- */
 
+void FixPrint::init()
+{
+  if (var_print) {
+    ivar_print = input->variable->find(var_print);
+    if (ivar_print < 0)
+      error->all(FLERR,"Variable name for fix print timestep does not exist");
+    if (!input->variable->equalstyle(ivar_print))
+      error->all(FLERR,"Variable for fix print timestep is invalid style");
+    next_print = static_cast<bigint>
+      (input->variable->compute_equal(ivar_print));
+    if (next_print <= update->ntimestep)
+      error->all(FLERR,"Fix print timestep variable returned a bad timestep");
+  } else {
+     next_print = (update->ntimestep/nevery)*nevery + nevery;
+  }
+
+  // add next_print to all computes that store invocation times
+  // since don't know a priori which are invoked via variables by this fix
+  // once in end_of_step() can set timestep for ones actually invoked
+
+  modify->addstep_compute_all(next_print);
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixPrint::end_of_step()
 {
+  if (update->ntimestep != next_print) return;
+
   // make a copy of string to work on
   // substitute for $ variables (no printing)
   // append a newline and print final copy
@@ -132,7 +160,15 @@ void FixPrint::end_of_step()
   strcpy(copy,string);
   input->substitute(copy,work,maxcopy,maxwork,0);
 
-  modify->addstep_compute(update->ntimestep + nevery);
+  if (var_print) {
+    next_print = static_cast<bigint>
+      (input->variable->compute_equal(ivar_print));
+    if (next_print <= update->ntimestep)
+      error->all(FLERR,"Fix print timestep variable returned a bad timestep");
+  } else {
+    next_print = (update->ntimestep/nevery)*nevery + nevery;
+  }
+  modify->addstep_compute(next_print);
 
   if (me == 0) {
     if (screenflag && screen) fprintf(screen,"%s\n",copy);
diff --git a/src/fix_print.h b/src/fix_print.h
index 1f6efdf108..37b6680aee 100644
--- a/src/fix_print.h
+++ b/src/fix_print.h
@@ -29,6 +29,7 @@ class FixPrint : public Fix {
  public:
   FixPrint(class LAMMPS *, int, char **);
   ~FixPrint();
+  void init();
   int setmask();
   void end_of_step();
 
@@ -37,6 +38,9 @@ class FixPrint : public Fix {
   FILE *fp;
   char *string,*copy,*work;
   int maxcopy,maxwork;
+  char *var_print;
+  int ivar_print;
+  bigint next_print;
 };
 
 }

From 66f7f2a5ef786ef97f86805cff22ceaf91631afa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 15:11:53 -0400
Subject: [PATCH 108/311] pass more cmake settings to LATTE downloaded library
 build

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

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 63bc168271..b68ed447a3 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -504,7 +504,10 @@ if(PKG_LATTE)
       URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz
       URL_MD5 85ac414fdada2d04619c8f936344df14
       SOURCE_SUBDIR cmake
-      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
+      CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC}
+      -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
+      -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS}
+      -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
     )
     ExternalProject_get_property(latte_build INSTALL_DIR)
     set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a)

From a7226bd93d9973e37f3e5bcf30fdb712c3debb1a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 15:12:31 -0400
Subject: [PATCH 109/311] remove unused variables

---
 src/SPIN/fix_nve_spin.cpp      | 2 +-
 src/SPIN/fix_setforce_spin.cpp | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 20e0d355b1..9b67b29492 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -573,7 +573,7 @@ void FixNVESpin::AdvanceSingleSpin(int i)
   int *sametag = atom->sametag;
   double **sp = atom->sp;
   double **fm = atom->fm;
-  double msq,scale,fm2,energy,dts2;
+  double fm2,energy,dts2;
   double cp[3],g[3];
 
   cp[0] = cp[1] = cp[2] = 0.0;
diff --git a/src/SPIN/fix_setforce_spin.cpp b/src/SPIN/fix_setforce_spin.cpp
index 72ad1ec89a..c2807418ec 100644
--- a/src/SPIN/fix_setforce_spin.cpp
+++ b/src/SPIN/fix_setforce_spin.cpp
@@ -126,7 +126,6 @@ void FixSetForceSpin::single_setforce_spin(int i, double fmi[3])
 {
   double **x = atom->x;
   int *mask = atom->mask;
-  int nlocal = atom->nlocal;
 
   // update region if necessary
 

From 81d3fa77bb020ea20752e0ebd9a6d2ada77dd977 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sat, 4 May 2019 17:42:21 -0400
Subject: [PATCH 110/311] Add missing molecule_flag=1 in atom_vec_bond_kokkos

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

diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index c884d23880..2945f45ab3 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -43,6 +43,8 @@ AtomVecBondKokkos::AtomVecBondKokkos(LAMMPS *lmp) : AtomVecKokkos(lmp)
   size_data_vel = 4;
   xcol_data = 4;
 
+  atom->molecule_flag = 1;
+
   k_count = DAT::tdual_int_1d("atom::k_count",1);
   atomKK = (AtomKokkos *) atom;
   commKK = (CommKokkos *) comm;

From 1214e6ea79c6a16be31a8b4e343b96c6b4838140 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 20:08:34 -0400
Subject: [PATCH 111/311] align USER-INTEL versions of REBO/AIREBO with
 MANYBODY implementation

---
 src/MANYBODY/pair_rebo.cpp         | 2 --
 src/USER-INTEL/pair_airebo_intel.h | 1 -
 src/USER-INTEL/pair_rebo_intel.cpp | 5 -----
 3 files changed, 8 deletions(-)

diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp
index 02e0654ed7..e07a1b3495 100644
--- a/src/MANYBODY/pair_rebo.cpp
+++ b/src/MANYBODY/pair_rebo.cpp
@@ -41,8 +41,6 @@ void PairREBO::settings(int narg, char **/*arg*/)
 void PairREBO::spline_init() {
   PairAIREBO::spline_init();
 
-  int i,j,k;
-
   PCCf[0][2] = 0.007860700254745;
   PCCf[0][3] = 0.016125364564267;
   PCCf[1][1] = 0.003026697473481;
diff --git a/src/USER-INTEL/pair_airebo_intel.h b/src/USER-INTEL/pair_airebo_intel.h
index 95e054fc0f..675fda8fe3 100644
--- a/src/USER-INTEL/pair_airebo_intel.h
+++ b/src/USER-INTEL/pair_airebo_intel.h
@@ -27,7 +27,6 @@ PairStyle(airebo/intel,PairAIREBOIntel)
 #include "pair.h"
 #include "fix_intel.h"
 #include "pair_airebo.h"
-//#include "airebo_common.h"
 
 namespace LAMMPS_NS {
 
diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp
index b7cc3d1c71..e829b10ba1 100644
--- a/src/USER-INTEL/pair_rebo_intel.cpp
+++ b/src/USER-INTEL/pair_rebo_intel.cpp
@@ -34,9 +34,4 @@ void PairREBOIntel::settings(int narg, char ** /* arg */)
 
   cutlj = 0.0;
   ljflag = torflag = 0;
-  //
-  // this one parameter for C-C interactions is different in REBO vs AIREBO
-  // see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)
-
-  PCCf_2_0 = 0.0;
 }

From fd3eade6d27920a2f0080e213f0da6dcfb316794 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 20:42:36 -0400
Subject: [PATCH 112/311] update reference date and examples for changes in
 REBO

---
 doc/src/pair_airebo.txt                       |   2 +-
 .../USER/misc/kolmogorov_crespi_z/CH.airebo   |   1 -
 .../USER/misc/kolmogorov_crespi_z/CH.rebo     |   1 +
 .../kolmogorov_crespi_z/in.bilayer-graphene   |   2 +-
 .../log.16Mar18.bilayer-graphene.g++.1        | 208 -----------------
 .../log.16Mar18.bilayer-graphene.g++.4        | 208 -----------------
 .../log.30Apr19.bilayer-graphene.g++.1        | 210 ++++++++++++++++++
 .../log.30Apr19.bilayer-graphene.g++.4        | 210 ++++++++++++++++++
 examples/airebo/CH.rebo                       |   1 +
 examples/airebo/in.airebo-0-0                 |   2 +-
 examples/airebo/in.rebo2                      |   4 +-
 ...0.g++.1 => log.30Apr2019.airebo-0-0.g++.1} |  30 +--
 ...0.g++.4 => log.30Apr2019.airebo-0-0.g++.4} |  30 +--
 ...o-m.g++.1 => log.30Apr2019.airebo-m.g++.1} |  26 ++-
 ...o-m.g++.4 => log.30Apr2019.airebo-m.g++.4} |  26 ++-
 ...irebo.g++.1 => log.30Apr2019.airebo.g++.1} |  26 ++-
 ...irebo.g++.4 => log.30Apr2019.airebo.g++.4} |  26 ++-
 ....rebo2.g++.1 => log.30Apr2019.rebo2.g++.1} |  32 +--
 ....rebo2.g++.4 => log.30Apr2019.rebo2.g++.4} |  32 +--
 19 files changed, 549 insertions(+), 528 deletions(-)
 delete mode 120000 examples/USER/misc/kolmogorov_crespi_z/CH.airebo
 create mode 120000 examples/USER/misc/kolmogorov_crespi_z/CH.rebo
 delete mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1
 delete mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
 create mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1
 create mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4
 create mode 120000 examples/airebo/CH.rebo
 rename examples/airebo/{log.12Dec18.airebo-0-0.g++.1 => log.30Apr2019.airebo-0-0.g++.1} (74%)
 rename examples/airebo/{log.12Dec18.airebo-0-0.g++.4 => log.30Apr2019.airebo-0-0.g++.4} (74%)
 rename examples/airebo/{log.12Dec18.airebo-m.g++.1 => log.30Apr2019.airebo-m.g++.1} (78%)
 rename examples/airebo/{log.12Dec18.airebo-m.g++.4 => log.30Apr2019.airebo-m.g++.4} (78%)
 rename examples/airebo/{log.12Dec18.airebo.g++.1 => log.30Apr2019.airebo.g++.1} (78%)
 rename examples/airebo/{log.12Dec18.airebo.g++.4 => log.30Apr2019.airebo.g++.4} (78%)
 rename examples/airebo/{log.12Dec18.rebo2.g++.1 => log.30Apr2019.rebo2.g++.1} (73%)
 rename examples/airebo/{log.12Dec18.rebo2.g++.4 => log.30Apr2019.rebo2.g++.4} (73%)

diff --git a/doc/src/pair_airebo.txt b/doc/src/pair_airebo.txt
index e9d47a721c..4956ba7575 100644
--- a/doc/src/pair_airebo.txt
+++ b/doc/src/pair_airebo.txt
@@ -116,7 +116,7 @@ various dihedral angle preferences in hydrocarbon configurations.
 Only a single pair_coeff command is used with the {airebo}, {airebo}
 or {rebo} style which specifies an AIREBO, REBO, or AIREBO-M potential
 file with parameters for C and H.  Note that as of LAMMPS version
-15 November 2018 the {rebo} style in LAMMPS uses its own potential
+15 May 2019 the {rebo} style in LAMMPS uses its own potential
 file (CH.rebo).  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
 where N is the number of LAMMPS atom types:
diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo b/examples/USER/misc/kolmogorov_crespi_z/CH.airebo
deleted file mode 120000
index e43e44c133..0000000000
--- a/examples/USER/misc/kolmogorov_crespi_z/CH.airebo
+++ /dev/null
@@ -1 +0,0 @@
-../../../../potentials/CH.airebo
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_z/CH.rebo b/examples/USER/misc/kolmogorov_crespi_z/CH.rebo
new file mode 120000
index 0000000000..c5a6a40100
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/CH.rebo
@@ -0,0 +1 @@
+../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene
index 3d63fc09ed..b019b3e5bb 100644
--- a/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene
+++ b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene
@@ -22,7 +22,7 @@ group adsorbant type 2
 ######################## Potential defition ########################
 pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
 ####################################################################
-pair_coeff * * rebo                 CH.airebo  C C  # chemical
+pair_coeff * * rebo                 CH.rebo  C C  # chemical
 pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
 ####################################################################
 
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1
deleted file mode 100644
index 3ba8bfd5df..0000000000
--- a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.1
+++ /dev/null
@@ -1,208 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      atomic
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       data.bilayer-graphene # read lammps data file
-  orthogonal box = (0 0 -20) to (17.04 19.6761 40)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  256 atoms
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-# Separate atom groups
-group membrane  type 1
-128 atoms in group membrane
-group adsorbant type 2
-128 atoms in group adsorbant
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
-####################################################################
-pair_coeff * * rebo                 CH.airebo  C C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
-####################################################################
-
-#### Simulation settings ####
-timestep  0.0001
-velocity  all create 300.0 12345
-fix       thermostat all nve
-compute   COM1 membrane  com
-compute   COM2 adsorbant com
-############################
-
-# Output
-#dump            1 all xyz 100 trajec.xyz
-#dump_modify     1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
-thermo          10
-thermo_style    custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
-thermo_modify   line one format float %14.8f
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 16
-  ghost atom cutoff = 16
-  binsize = 8, bins = 3 3 8
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes
-Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 
-       0     0.00000000 -1888.67041214 -1898.55881323   300.00000000     0.00000000     3.30000000 
-      10     0.00100000 -1888.67037221 -1898.21029897   289.42778520    -0.00020126     3.30020126 
-      20     0.00200000 -1888.67021541 -1897.22943612   259.67456089    -0.00041357     3.30041357 
-      30     0.00300000 -1888.66999308 -1895.86681311   218.34126559    -0.00063673     3.30063673 
-      40     0.00400000 -1888.66978354 -1894.47163830   176.02000692    -0.00087055     3.30087055 
-      50     0.00500000 -1888.66966068 -1893.37123377   142.63902862    -0.00111486     3.30111486 
-      60     0.00600000 -1888.66966132 -1892.75822749   124.04127205    -0.00136952     3.30136952 
-      70     0.00700000 -1888.66976974 -1892.63445751   120.28297808    -0.00163441     3.30163441 
-      80     0.00800000 -1888.66992867 -1892.83467462   126.35245792    -0.00190946     3.30190946 
-      90     0.00900000 -1888.67006868 -1893.11387069   134.81862145    -0.00219458     3.30219458 
-     100     0.01000000 -1888.67013621 -1893.25481851   139.09272853    -0.00248973     3.30248973 
-     110     0.01100000 -1888.67011201 -1893.15155790   135.96068294    -0.00279489     3.30279489 
-     120     0.01200000 -1888.67001496 -1892.84002960   126.51230266    -0.00311004     3.30311004 
-     130     0.01300000 -1888.66988997 -1892.47004238   115.29120968    -0.00343519     3.30343519 
-     140     0.01400000 -1888.66979230 -1892.23503116   108.16426723    -0.00377038     3.30377038 
-     150     0.01500000 -1888.66976478 -1892.28630583   109.72070257    -0.00411562     3.30411562 
-     160     0.01600000 -1888.66982054 -1892.66640611   121.25071190    -0.00447099     3.30447099 
-     170     0.01700000 -1888.66993790 -1893.28862637   140.12442721    -0.00483654     3.30483654 
-     180     0.01800000 -1888.67007017 -1893.97029258   160.80119589    -0.00521235     3.30521235 
-     190     0.01900000 -1888.67016712 -1894.50458787   177.00801243    -0.00559851     3.30559851 
-     200     0.02000000 -1888.67019459 -1894.73890106   184.11590729    -0.00599512     3.30599512 
-     210     0.02100000 -1888.67014420 -1894.62906014   180.78501932    -0.00640230     3.30640230 
-     220     0.02200000 -1888.67003680 -1894.25249103   169.36370738    -0.00682016     3.30682016 
-     230     0.02300000 -1888.66991386 -1893.77601613   154.91186767    -0.00724883     3.30724883 
-     240     0.02400000 -1888.66982525 -1893.38995084   143.20188490    -0.00768845     3.30768845 
-     250     0.02500000 -1888.66980630 -1893.23138936   138.39193056    -0.00813913     3.30813913 
-     260     0.02600000 -1888.66986130 -1893.32993923   141.38012476    -0.00860097     3.30860097 
-     270     0.02700000 -1888.66996305 -1893.60070606   149.59171763    -0.00907408     3.30907408 
-     280     0.02800000 -1888.67006686 -1893.88587226   158.24010433    -0.00955849     3.30955849 
-     290     0.02900000 -1888.67012981 -1894.02402669   162.42960292    -0.01005424     3.31005424 
-     300     0.03000000 -1888.67012722 -1893.91715234   159.18726627    -0.01056129     3.31056129 
-     310     0.03100000 -1888.67005731 -1893.57037242   148.66857852    -0.01107957     3.31107957 
-     320     0.03200000 -1888.66994573 -1893.09358619   134.20694883    -0.01160898     3.31160898 
-     330     0.03300000 -1888.66983589 -1892.66132663   121.09614207    -0.01214935     3.31214935 
-     340     0.03400000 -1888.66977410 -1892.44446345   114.51869676    -0.01270046     3.31270046 
-     350     0.03500000 -1888.66978826 -1892.53901235   117.38674604    -0.01326207     3.31326207 
-     360     0.03600000 -1888.66987439 -1892.92337288   129.04508371    -0.01383390     3.31383390 
-     370     0.03700000 -1888.66999800 -1893.46445570   145.45701555    -0.01441561     3.31441561 
-     380     0.03800000 -1888.67010960 -1893.97065516   160.81100020    -0.01500688     3.31500688 
-     390     0.03900000 -1888.67016540 -1894.26835818   169.84119247    -0.01560734     3.31560734 
-     400     0.04000000 -1888.67014667 -1894.26967975   169.88185546    -0.01621664     3.31621664 
-     410     0.04100000 -1888.67006166 -1894.00321069   161.80014280    -0.01683442     3.31683442 
-     420     0.04200000 -1888.66994367 -1893.60086324   149.59707418    -0.01746033     3.31746033 
-     430     0.04300000 -1888.66984058 -1893.24559841   138.82197275    -0.01809405     3.31809405 
-     440     0.04400000 -1888.66979399 -1893.09727874   134.32357877    -0.01873527     3.31873527 
-     450     0.04500000 -1888.66982139 -1893.22837442   138.30000378    -0.01938373     3.31938373 
-     460     0.04600000 -1888.66990972 -1893.59670383   149.47191354    -0.02003918     3.32003918 
-     470     0.04700000 -1888.67002173 -1894.06542598   163.68887743    -0.02070143     3.32070143 
-     480     0.04800000 -1888.67011389 -1894.46010842   175.66018439    -0.02137030     3.32137030 
-     490     0.04900000 -1888.67015175 -1894.63688098   181.02206322    -0.02204565     3.32204565 
-     500     0.05000000 -1888.67012158 -1894.53632221   177.97216882    -0.02272740     3.32272740 
-     510     0.05100000 -1888.67003762 -1894.20444731   167.90610436    -0.02341547     3.32341547 
-     520     0.05200000 -1888.66993151 -1893.77231066   154.79891353    -0.02410981     3.32410981 
-     530     0.05300000 -1888.66984505 -1893.40525927   143.66572038    -0.02481040     3.32481040 
-     540     0.05400000 -1888.66981408 -1893.23762083   138.58074854    -0.02551724     3.32551724 
-     550     0.05500000 -1888.66985005 -1893.31793594   141.01630317    -0.02623032     3.32623032 
-     560     0.05600000 -1888.66993737 -1893.59069013   149.28862751    -0.02694963     3.32694963 
-     570     0.05700000 -1888.67003852 -1893.92089571   159.30352588    -0.02767517     3.32767517 
-     580     0.05800000 -1888.67011322 -1894.15124753   166.28980524    -0.02840691     3.32840691 
-     590     0.05900000 -1888.67013192 -1894.16548041   166.72104345    -0.02914478     3.32914478 
-     600     0.06000000 -1888.67008713 -1893.93443318   159.71275856    -0.02988871     3.32988871 
-     610     0.06100000 -1888.66999438 -1893.52841656   147.39760646    -0.03063856     3.33063856 
-     620     0.06200000 -1888.66988809 -1893.09235021   134.17119963    -0.03139416     3.33139416 
-     630     0.06300000 -1888.66980996 -1892.79172016   125.05288240    -0.03215531     3.33215531 
-     640     0.06400000 -1888.66979261 -1892.74755390   123.71346730    -0.03292176     3.33292176 
-     650     0.06500000 -1888.66984332 -1892.98665459   130.96590324    -0.03369323     3.33369323 
-     660     0.06600000 -1888.66994245 -1893.42999868   144.41332389    -0.03446937     3.33446937 
-     670     0.06700000 -1888.67005233 -1893.92310681   159.37018806    -0.03524986     3.33524986 
-     680     0.06800000 -1888.67013309 -1894.29451581   170.63575808    -0.03603430     3.33603430 
-     690     0.06900000 -1888.67015452 -1894.41878117   174.40514192    -0.03682229     3.33682229 
-     700     0.07000000 -1888.67010897 -1894.26288036   169.67671530    -0.03761343     3.33761343 
-     710     0.07100000 -1888.67001367 -1893.89812904   158.61357114    -0.03840729     3.33840729 
-     720     0.07200000 -1888.66990378 -1893.47348746   145.73388454    -0.03920344     3.33920344 
-     730     0.07300000 -1888.66982212 -1893.15984839   136.22099960    -0.04000148     3.34000148 
-     740     0.07400000 -1888.66980109 -1893.08373746   133.91254029    -0.04080098     3.34080098 
-     750     0.07500000 -1888.66984794 -1893.27755511   139.79127024    -0.04160156     3.34160156 
-     760     0.07600000 -1888.66994215 -1893.66837365   151.64528967    -0.04240282     3.34240282 
-     770     0.07700000 -1888.67004554 -1894.10941206   165.02263027    -0.04320441     3.34320441 
-     780     0.07800000 -1888.67011702 -1894.43947545   175.03411436    -0.04400599     3.34400599 
-     790     0.07900000 -1888.67013297 -1894.54590471   178.26254255    -0.04480726     3.34480726 
-     800     0.08000000 -1888.67008751 -1894.40384142   173.95392406    -0.04560792     3.34560792 
-     810     0.08100000 -1888.66999923 -1894.08389003   164.24973321    -0.04640773     3.34640773 
-     820     0.08200000 -1888.66990447 -1893.72313979   153.30795965    -0.04720647     3.34720647 
-     830     0.08300000 -1888.66984367 -1893.46839190   145.58111626    -0.04800393     3.34800393 
-     840     0.08400000 -1888.66984156 -1893.41412536   143.93481093    -0.04879995     3.34879995 
-     850     0.08500000 -1888.66989670 -1893.56426154   148.48805553    -0.04959439     3.34959439 
-     860     0.08600000 -1888.66998222 -1893.83463719   156.68827294    -0.05038713     3.35038713 
-     870     0.08700000 -1888.67006171 -1894.09325045   164.53181920    -0.05117805     3.35117805 
-     880     0.08800000 -1888.67010273 -1894.21712661   168.28880100    -0.05196706     3.35196706 
-     890     0.08900000 -1888.67008993 -1894.14263950   166.02935656    -0.05275408     3.35275408 
-     900     0.09000000 -1888.67002891 -1893.89014571   158.37090587    -0.05353904     3.35353904 
-     910     0.09100000 -1888.66994326 -1893.55535709   148.21649469    -0.05432186     3.35432186 
-     920     0.09200000 -1888.66986526 -1893.27257949   139.63979178    -0.05510247     3.35510247 
-     930     0.09300000 -1888.66982730 -1893.16330891   136.32582949    -0.05588078     3.35588078 
-     940     0.09400000 -1888.66984631 -1893.28643285   140.06065785    -0.05665670     3.35665670 
-     950     0.09500000 -1888.66991503 -1893.61245342   149.94957268    -0.05743015     3.35743015 
-     960     0.09600000 -1888.67000691 -1894.03423922   162.74316516    -0.05820101     3.35820101 
-     970     0.09700000 -1888.67008649 -1894.40848025   174.09469037    -0.05896915     3.35896915 
-     980     0.09800000 -1888.67012436 -1894.61056767   180.22458605    -0.05973444     3.35973444 
-     990     0.09900000 -1888.67010608 -1894.58107659   179.33042338    -0.06049672     3.36049672 
-    1000     0.10000000 -1888.67003981 -1894.34773305   172.25312330    -0.06125581     3.36125581 
-Loop time of 3.90147 on 1 procs for 1000 steps with 256 atoms
-
-Performance: 2.215 ns/day, 10.837 hours/ns, 256.314 timesteps/s
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.8786     | 3.8786     | 3.8786     |   0.0 | 99.41
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.010816   | 0.010816   | 0.010816   |   0.0 |  0.28
-Output  | 0.002461   | 0.002461   | 0.002461   |   0.0 |  0.06
-Modify  | 0.0051703  | 0.0051703  | 0.0051703  |   0.0 |  0.13
-Other   |            | 0.004447   |            |       |  0.11
-
-Nlocal:    256 ave 256 max 256 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1721 ave 1721 max 1721 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    37312 ave 37312 max 37312 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  94592 ave 94592 max 94592 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 94592
-Ave neighs/atom = 369.5
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
deleted file mode 100644
index b2dd551654..0000000000
--- a/examples/USER/misc/kolmogorov_crespi_z/log.16Mar18.bilayer-graphene.g++.4
+++ /dev/null
@@ -1,208 +0,0 @@
-LAMMPS (8 Mar 2018)
-  using 1 OpenMP thread(s) per MPI task
-# Initialization
-units           metal
-boundary        p p p
-atom_style      atomic
-processors      * * 1     # domain decomposition over x and y
-
-# System and atom definition
-# we use 2 atom types so that inter- and intra-layer
-# interactions can be specified separately
-read_data       data.bilayer-graphene # read lammps data file
-  orthogonal box = (0 0 -20) to (17.04 19.6761 40)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  256 atoms
-mass            1 12.0107   # carbon mass (g/mole) | membrane
-mass            2 12.0107   # carbon mass (g/mole) | adsorbate
-# Neighbor update settings
-neighbor        2.0 bin
-neigh_modify    every 1
-neigh_modify    delay 0
-neigh_modify    check yes
-# Separate atom groups
-group membrane  type 1
-128 atoms in group membrane
-group adsorbant type 2
-128 atoms in group adsorbant
-
-######################## Potential defition ########################
-pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
-####################################################################
-pair_coeff * * rebo                 CH.airebo  C C  # chemical
-Reading potential file CH.airebo with DATE: 2011-10-25
-pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
-####################################################################
-
-#### Simulation settings ####
-timestep  0.0001
-velocity  all create 300.0 12345
-fix       thermostat all nve
-compute   COM1 membrane  com
-compute   COM2 adsorbant com
-############################
-
-# Output
-#dump            1 all xyz 100 trajec.xyz
-#dump_modify     1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
-thermo          10
-thermo_style    custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
-thermo_modify   line one format float %14.8f
-
-###### Run molecular dynamics ######
-run 1000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 16
-  ghost atom cutoff = 16
-  binsize = 8, bins = 3 3 8
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair rebo, perpetual
-      attributes: full, newton on, ghost
-      pair build: full/bin/ghost
-      stencil: full/ghost/bin/3d
-      bin: standard
-  (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes
-Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 
-       0     0.00000000 -1888.67041214 -1898.55881323   300.00000000     0.00000000     3.30000000 
-      10     0.00100000 -1888.67037221 -1898.21029897   289.42778520    -0.00020126     3.30020126 
-      20     0.00200000 -1888.67021541 -1897.22943612   259.67456089    -0.00041357     3.30041357 
-      30     0.00300000 -1888.66999308 -1895.86681311   218.34126559    -0.00063673     3.30063673 
-      40     0.00400000 -1888.66978354 -1894.47163830   176.02000692    -0.00087055     3.30087055 
-      50     0.00500000 -1888.66966068 -1893.37123377   142.63902862    -0.00111486     3.30111486 
-      60     0.00600000 -1888.66966132 -1892.75822749   124.04127205    -0.00136952     3.30136952 
-      70     0.00700000 -1888.66976974 -1892.63445751   120.28297808    -0.00163441     3.30163441 
-      80     0.00800000 -1888.66992867 -1892.83467462   126.35245792    -0.00190946     3.30190946 
-      90     0.00900000 -1888.67006868 -1893.11387069   134.81862145    -0.00219458     3.30219458 
-     100     0.01000000 -1888.67013621 -1893.25481851   139.09272853    -0.00248973     3.30248973 
-     110     0.01100000 -1888.67011201 -1893.15155790   135.96068294    -0.00279489     3.30279489 
-     120     0.01200000 -1888.67001496 -1892.84002960   126.51230266    -0.00311004     3.30311004 
-     130     0.01300000 -1888.66988997 -1892.47004238   115.29120968    -0.00343519     3.30343519 
-     140     0.01400000 -1888.66979230 -1892.23503116   108.16426723    -0.00377038     3.30377038 
-     150     0.01500000 -1888.66976478 -1892.28630583   109.72070257    -0.00411562     3.30411562 
-     160     0.01600000 -1888.66982054 -1892.66640611   121.25071190    -0.00447099     3.30447099 
-     170     0.01700000 -1888.66993790 -1893.28862637   140.12442721    -0.00483654     3.30483654 
-     180     0.01800000 -1888.67007017 -1893.97029258   160.80119589    -0.00521235     3.30521235 
-     190     0.01900000 -1888.67016712 -1894.50458787   177.00801243    -0.00559851     3.30559851 
-     200     0.02000000 -1888.67019459 -1894.73890106   184.11590729    -0.00599512     3.30599512 
-     210     0.02100000 -1888.67014420 -1894.62906014   180.78501932    -0.00640230     3.30640230 
-     220     0.02200000 -1888.67003680 -1894.25249103   169.36370738    -0.00682016     3.30682016 
-     230     0.02300000 -1888.66991386 -1893.77601613   154.91186767    -0.00724883     3.30724883 
-     240     0.02400000 -1888.66982525 -1893.38995084   143.20188490    -0.00768845     3.30768845 
-     250     0.02500000 -1888.66980630 -1893.23138936   138.39193056    -0.00813913     3.30813913 
-     260     0.02600000 -1888.66986130 -1893.32993923   141.38012476    -0.00860097     3.30860097 
-     270     0.02700000 -1888.66996305 -1893.60070606   149.59171763    -0.00907408     3.30907408 
-     280     0.02800000 -1888.67006686 -1893.88587226   158.24010433    -0.00955849     3.30955849 
-     290     0.02900000 -1888.67012981 -1894.02402669   162.42960292    -0.01005424     3.31005424 
-     300     0.03000000 -1888.67012722 -1893.91715234   159.18726627    -0.01056129     3.31056129 
-     310     0.03100000 -1888.67005731 -1893.57037242   148.66857852    -0.01107957     3.31107957 
-     320     0.03200000 -1888.66994573 -1893.09358619   134.20694883    -0.01160898     3.31160898 
-     330     0.03300000 -1888.66983589 -1892.66132663   121.09614207    -0.01214935     3.31214935 
-     340     0.03400000 -1888.66977410 -1892.44446345   114.51869676    -0.01270046     3.31270046 
-     350     0.03500000 -1888.66978826 -1892.53901235   117.38674604    -0.01326207     3.31326207 
-     360     0.03600000 -1888.66987439 -1892.92337288   129.04508371    -0.01383390     3.31383390 
-     370     0.03700000 -1888.66999800 -1893.46445570   145.45701555    -0.01441561     3.31441561 
-     380     0.03800000 -1888.67010960 -1893.97065516   160.81100020    -0.01500688     3.31500688 
-     390     0.03900000 -1888.67016540 -1894.26835818   169.84119247    -0.01560734     3.31560734 
-     400     0.04000000 -1888.67014667 -1894.26967975   169.88185546    -0.01621664     3.31621664 
-     410     0.04100000 -1888.67006166 -1894.00321069   161.80014280    -0.01683442     3.31683442 
-     420     0.04200000 -1888.66994367 -1893.60086324   149.59707418    -0.01746033     3.31746033 
-     430     0.04300000 -1888.66984058 -1893.24559841   138.82197275    -0.01809405     3.31809405 
-     440     0.04400000 -1888.66979399 -1893.09727874   134.32357877    -0.01873527     3.31873527 
-     450     0.04500000 -1888.66982139 -1893.22837442   138.30000378    -0.01938373     3.31938373 
-     460     0.04600000 -1888.66990972 -1893.59670383   149.47191354    -0.02003918     3.32003918 
-     470     0.04700000 -1888.67002173 -1894.06542598   163.68887743    -0.02070143     3.32070143 
-     480     0.04800000 -1888.67011389 -1894.46010842   175.66018439    -0.02137030     3.32137030 
-     490     0.04900000 -1888.67015175 -1894.63688098   181.02206322    -0.02204565     3.32204565 
-     500     0.05000000 -1888.67012158 -1894.53632221   177.97216882    -0.02272740     3.32272740 
-     510     0.05100000 -1888.67003762 -1894.20444731   167.90610436    -0.02341547     3.32341547 
-     520     0.05200000 -1888.66993151 -1893.77231066   154.79891353    -0.02410981     3.32410981 
-     530     0.05300000 -1888.66984505 -1893.40525927   143.66572038    -0.02481040     3.32481040 
-     540     0.05400000 -1888.66981408 -1893.23762083   138.58074854    -0.02551724     3.32551724 
-     550     0.05500000 -1888.66985005 -1893.31793594   141.01630317    -0.02623032     3.32623032 
-     560     0.05600000 -1888.66993737 -1893.59069013   149.28862751    -0.02694963     3.32694963 
-     570     0.05700000 -1888.67003852 -1893.92089571   159.30352588    -0.02767517     3.32767517 
-     580     0.05800000 -1888.67011322 -1894.15124753   166.28980524    -0.02840691     3.32840691 
-     590     0.05900000 -1888.67013192 -1894.16548041   166.72104345    -0.02914478     3.32914478 
-     600     0.06000000 -1888.67008713 -1893.93443318   159.71275856    -0.02988871     3.32988871 
-     610     0.06100000 -1888.66999438 -1893.52841656   147.39760646    -0.03063856     3.33063856 
-     620     0.06200000 -1888.66988809 -1893.09235021   134.17119963    -0.03139416     3.33139416 
-     630     0.06300000 -1888.66980996 -1892.79172016   125.05288240    -0.03215531     3.33215531 
-     640     0.06400000 -1888.66979261 -1892.74755390   123.71346730    -0.03292176     3.33292176 
-     650     0.06500000 -1888.66984332 -1892.98665459   130.96590324    -0.03369323     3.33369323 
-     660     0.06600000 -1888.66994245 -1893.42999868   144.41332389    -0.03446937     3.33446937 
-     670     0.06700000 -1888.67005233 -1893.92310681   159.37018806    -0.03524986     3.33524986 
-     680     0.06800000 -1888.67013309 -1894.29451581   170.63575808    -0.03603430     3.33603430 
-     690     0.06900000 -1888.67015452 -1894.41878117   174.40514192    -0.03682229     3.33682229 
-     700     0.07000000 -1888.67010897 -1894.26288036   169.67671530    -0.03761343     3.33761343 
-     710     0.07100000 -1888.67001367 -1893.89812904   158.61357114    -0.03840729     3.33840729 
-     720     0.07200000 -1888.66990378 -1893.47348746   145.73388454    -0.03920344     3.33920344 
-     730     0.07300000 -1888.66982212 -1893.15984839   136.22099960    -0.04000148     3.34000148 
-     740     0.07400000 -1888.66980109 -1893.08373746   133.91254029    -0.04080098     3.34080098 
-     750     0.07500000 -1888.66984794 -1893.27755511   139.79127024    -0.04160156     3.34160156 
-     760     0.07600000 -1888.66994215 -1893.66837365   151.64528967    -0.04240282     3.34240282 
-     770     0.07700000 -1888.67004554 -1894.10941206   165.02263027    -0.04320441     3.34320441 
-     780     0.07800000 -1888.67011702 -1894.43947545   175.03411436    -0.04400599     3.34400599 
-     790     0.07900000 -1888.67013297 -1894.54590471   178.26254255    -0.04480726     3.34480726 
-     800     0.08000000 -1888.67008751 -1894.40384142   173.95392406    -0.04560792     3.34560792 
-     810     0.08100000 -1888.66999923 -1894.08389003   164.24973321    -0.04640773     3.34640773 
-     820     0.08200000 -1888.66990447 -1893.72313979   153.30795965    -0.04720647     3.34720647 
-     830     0.08300000 -1888.66984367 -1893.46839190   145.58111626    -0.04800393     3.34800393 
-     840     0.08400000 -1888.66984156 -1893.41412536   143.93481093    -0.04879995     3.34879995 
-     850     0.08500000 -1888.66989670 -1893.56426154   148.48805553    -0.04959439     3.34959439 
-     860     0.08600000 -1888.66998222 -1893.83463719   156.68827294    -0.05038713     3.35038713 
-     870     0.08700000 -1888.67006171 -1894.09325045   164.53181920    -0.05117805     3.35117805 
-     880     0.08800000 -1888.67010273 -1894.21712661   168.28880100    -0.05196706     3.35196706 
-     890     0.08900000 -1888.67008993 -1894.14263950   166.02935656    -0.05275408     3.35275408 
-     900     0.09000000 -1888.67002891 -1893.89014571   158.37090587    -0.05353904     3.35353904 
-     910     0.09100000 -1888.66994326 -1893.55535709   148.21649469    -0.05432186     3.35432186 
-     920     0.09200000 -1888.66986526 -1893.27257949   139.63979178    -0.05510247     3.35510247 
-     930     0.09300000 -1888.66982730 -1893.16330891   136.32582949    -0.05588078     3.35588078 
-     940     0.09400000 -1888.66984631 -1893.28643285   140.06065785    -0.05665670     3.35665670 
-     950     0.09500000 -1888.66991503 -1893.61245342   149.94957268    -0.05743015     3.35743015 
-     960     0.09600000 -1888.67000691 -1894.03423922   162.74316516    -0.05820101     3.35820101 
-     970     0.09700000 -1888.67008649 -1894.40848025   174.09469037    -0.05896915     3.35896915 
-     980     0.09800000 -1888.67012436 -1894.61056767   180.22458605    -0.05973444     3.35973444 
-     990     0.09900000 -1888.67010608 -1894.58107659   179.33042338    -0.06049672     3.36049672 
-    1000     0.10000000 -1888.67003981 -1894.34773305   172.25312330    -0.06125581     3.36125581 
-Loop time of 1.32192 on 4 procs for 1000 steps with 256 atoms
-
-Performance: 6.536 ns/day, 3.672 hours/ns, 756.476 timesteps/s
-98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 1.1157     | 1.172      | 1.2369     |   4.0 | 88.66
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.071678   | 0.13667    | 0.19304    |  11.8 | 10.34
-Output  | 0.0029244  | 0.0031272  | 0.0035112  |   0.4 |  0.24
-Modify  | 0.0016961  | 0.0017477  | 0.0017846  |   0.1 |  0.13
-Other   |            | 0.008334   |            |       |  0.63
-
-Nlocal:    64 ave 64 max 64 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1265 ave 1265 max 1265 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    9328 ave 9328 max 9328 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  23648 ave 23648 max 23648 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 94592
-Ave neighs/atom = 369.5
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:01
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1
new file mode 100644
index 0000000000..5c8616749e
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.1
@@ -0,0 +1,210 @@
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      atomic
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data       data.bilayer-graphene # read lammps data file
+  orthogonal box = (0 0 -20) to (17.04 19.6761 40)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  256 atoms
+  read_data CPU = 0.000291348 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+# Separate atom groups
+group membrane  type 1
+128 atoms in group membrane
+group adsorbant type 2
+128 atoms in group adsorbant
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
+####################################################################
+pair_coeff * * rebo                 CH.rebo  C C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
+####################################################################
+
+#### Simulation settings ####
+timestep  0.0001
+velocity  all create 300.0 12345
+fix       thermostat all nve
+compute   COM1 membrane  com
+compute   COM2 adsorbant com
+############################
+
+# Output
+#dump            1 all xyz 100 trajec.xyz
+#dump_modify     1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
+thermo          10
+thermo_style    custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
+thermo_modify   line one format float %14.8f
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 3 3 8
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.998 | 4.998 | 4.998 Mbytes
+Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 
+       0     0.00000000 -1888.67041233 -1898.55881343   300.00000000     0.00000000     3.30000000 
+      10     0.00100000 -1888.67037240 -1898.21029916   289.42778520    -0.00020126     3.30020126 
+      20     0.00200000 -1888.67021561 -1897.22943631   259.67456089    -0.00041357     3.30041357 
+      30     0.00300000 -1888.66999327 -1895.86681330   218.34126559    -0.00063673     3.30063673 
+      40     0.00400000 -1888.66978373 -1894.47163849   176.02000692    -0.00087055     3.30087055 
+      50     0.00500000 -1888.66966087 -1893.37123396   142.63902861    -0.00111486     3.30111486 
+      60     0.00600000 -1888.66966151 -1892.75822768   124.04127204    -0.00136952     3.30136952 
+      70     0.00700000 -1888.66976993 -1892.63445770   120.28297806    -0.00163441     3.30163441 
+      80     0.00800000 -1888.66992887 -1892.83467481   126.35245790    -0.00190946     3.30190946 
+      90     0.00900000 -1888.67006887 -1893.11387088   134.81862143    -0.00219458     3.30219458 
+     100     0.01000000 -1888.67013641 -1893.25481870   139.09272852    -0.00248973     3.30248973 
+     110     0.01100000 -1888.67011221 -1893.15155809   135.96068294    -0.00279489     3.30279489 
+     120     0.01200000 -1888.67001516 -1892.84002980   126.51230266    -0.00311004     3.30311004 
+     130     0.01300000 -1888.66989017 -1892.47004258   115.29120969    -0.00343519     3.30343519 
+     140     0.01400000 -1888.66979250 -1892.23503136   108.16426724    -0.00377038     3.30377038 
+     150     0.01500000 -1888.66976498 -1892.28630603   109.72070258    -0.00411562     3.30411562 
+     160     0.01600000 -1888.66982073 -1892.66640631   121.25071190    -0.00447099     3.30447099 
+     170     0.01700000 -1888.66993810 -1893.28862656   140.12442720    -0.00483654     3.30483654 
+     180     0.01800000 -1888.67007037 -1893.97029277   160.80119589    -0.00521235     3.30521235 
+     190     0.01900000 -1888.67016732 -1894.50458806   177.00801243    -0.00559851     3.30559851 
+     200     0.02000000 -1888.67019479 -1894.73890125   184.11590729    -0.00599512     3.30599512 
+     210     0.02100000 -1888.67014440 -1894.62906034   180.78501933    -0.00640230     3.30640230 
+     220     0.02200000 -1888.67003699 -1894.25249122   169.36370739    -0.00682016     3.30682016 
+     230     0.02300000 -1888.66991405 -1893.77601632   154.91186768    -0.00724883     3.30724883 
+     240     0.02400000 -1888.66982545 -1893.38995103   143.20188490    -0.00768845     3.30768845 
+     250     0.02500000 -1888.66980650 -1893.23138955   138.39193054    -0.00813913     3.30813913 
+     260     0.02600000 -1888.66986149 -1893.32993943   141.38012473    -0.00860097     3.30860097 
+     270     0.02700000 -1888.66996324 -1893.60070625   149.59171759    -0.00907408     3.30907408 
+     280     0.02800000 -1888.67006705 -1893.88587245   158.24010430    -0.00955849     3.30955849 
+     290     0.02900000 -1888.67013001 -1894.02402688   162.42960290    -0.01005424     3.31005424 
+     300     0.03000000 -1888.67012741 -1893.91715254   159.18726627    -0.01056129     3.31056129 
+     310     0.03100000 -1888.67005750 -1893.57037262   148.66857854    -0.01107957     3.31107957 
+     320     0.03200000 -1888.66994592 -1893.09358639   134.20694885    -0.01160898     3.31160898 
+     330     0.03300000 -1888.66983608 -1892.66132683   121.09614209    -0.01214935     3.31214935 
+     340     0.03400000 -1888.66977429 -1892.44446364   114.51869677    -0.01270046     3.31270046 
+     350     0.03500000 -1888.66978845 -1892.53901254   117.38674604    -0.01326207     3.31326207 
+     360     0.03600000 -1888.66987459 -1892.92337308   129.04508370    -0.01383390     3.31383390 
+     370     0.03700000 -1888.66999819 -1893.46445589   145.45701553    -0.01441561     3.31441561 
+     380     0.03800000 -1888.67010979 -1893.97065536   160.81100019    -0.01500688     3.31500688 
+     390     0.03900000 -1888.67016559 -1894.26835837   169.84119248    -0.01560734     3.31560734 
+     400     0.04000000 -1888.67014686 -1894.26967995   169.88185548    -0.01621664     3.31621664 
+     410     0.04100000 -1888.67006186 -1894.00321089   161.80014284    -0.01683442     3.31683442 
+     420     0.04200000 -1888.66994386 -1893.60086344   149.59707422    -0.01746033     3.31746033 
+     430     0.04300000 -1888.66984078 -1893.24559860   138.82197278    -0.01809405     3.31809405 
+     440     0.04400000 -1888.66979419 -1893.09727893   134.32357877    -0.01873527     3.31873527 
+     450     0.04500000 -1888.66982159 -1893.22837461   138.30000376    -0.01938373     3.31938373 
+     460     0.04600000 -1888.66990991 -1893.59670402   149.47191350    -0.02003918     3.32003918 
+     470     0.04700000 -1888.67002193 -1894.06542618   163.68887740    -0.02070143     3.32070143 
+     480     0.04800000 -1888.67011408 -1894.46010861   175.66018436    -0.02137030     3.32137030 
+     490     0.04900000 -1888.67015195 -1894.63688117   181.02206322    -0.02204565     3.32204565 
+     500     0.05000000 -1888.67012178 -1894.53632241   177.97216884    -0.02272740     3.32272740 
+     510     0.05100000 -1888.67003782 -1894.20444750   167.90610440    -0.02341547     3.32341547 
+     520     0.05200000 -1888.66993171 -1893.77231086   154.79891357    -0.02410981     3.32410981 
+     530     0.05300000 -1888.66984524 -1893.40525947   143.66572040    -0.02481040     3.32481040 
+     540     0.05400000 -1888.66981428 -1893.23762103   138.58074854    -0.02551724     3.32551724 
+     550     0.05500000 -1888.66985024 -1893.31793613   141.01630314    -0.02623032     3.32623032 
+     560     0.05600000 -1888.66993756 -1893.59069032   149.28862746    -0.02694963     3.32694963 
+     570     0.05700000 -1888.67003871 -1893.92089591   159.30352583    -0.02767517     3.32767517 
+     580     0.05800000 -1888.67011342 -1894.15124772   166.28980520    -0.02840691     3.32840691 
+     590     0.05900000 -1888.67013211 -1894.16548061   166.72104344    -0.02914478     3.32914478 
+     600     0.06000000 -1888.67008732 -1893.93443338   159.71275857    -0.02988871     3.32988871 
+     610     0.06100000 -1888.66999458 -1893.52841675   147.39760649    -0.03063856     3.33063856 
+     620     0.06200000 -1888.66988829 -1893.09235041   134.17119966    -0.03139416     3.33139416 
+     630     0.06300000 -1888.66981016 -1892.79172036   125.05288241    -0.03215531     3.33215531 
+     640     0.06400000 -1888.66979281 -1892.74755409   123.71346729    -0.03292176     3.33292176 
+     650     0.06500000 -1888.66984352 -1892.98665478   130.96590321    -0.03369323     3.33369323 
+     660     0.06600000 -1888.66994264 -1893.42999887   144.41332385    -0.03446937     3.33446937 
+     670     0.06700000 -1888.67005253 -1893.92310700   159.37018803    -0.03524986     3.33524986 
+     680     0.06800000 -1888.67013328 -1894.29451600   170.63575807    -0.03603430     3.33603430 
+     690     0.06900000 -1888.67015472 -1894.41878137   174.40514195    -0.03682229     3.33682229 
+     700     0.07000000 -1888.67010916 -1894.26288055   169.67671536    -0.03761343     3.33761343 
+     710     0.07100000 -1888.67001386 -1893.89812923   158.61357122    -0.03840729     3.33840729 
+     720     0.07200000 -1888.66990397 -1893.47348765   145.73388461    -0.03920344     3.33920344 
+     730     0.07300000 -1888.66982231 -1893.15984859   136.22099965    -0.04000148     3.34000148 
+     740     0.07400000 -1888.66980129 -1893.08373765   133.91254030    -0.04080098     3.34080098 
+     750     0.07500000 -1888.66984814 -1893.27755530   139.79127022    -0.04160156     3.34160156 
+     760     0.07600000 -1888.66994235 -1893.66837384   151.64528962    -0.04240282     3.34240282 
+     770     0.07700000 -1888.67004573 -1894.10941225   165.02263022    -0.04320441     3.34320441 
+     780     0.07800000 -1888.67011722 -1894.43947564   175.03411433    -0.04400599     3.34400599 
+     790     0.07900000 -1888.67013317 -1894.54590490   178.26254255    -0.04480726     3.34480726 
+     800     0.08000000 -1888.67008771 -1894.40384162   173.95392409    -0.04560792     3.34560792 
+     810     0.08100000 -1888.66999942 -1894.08389023   164.24973325    -0.04640773     3.34640773 
+     820     0.08200000 -1888.66990467 -1893.72313999   153.30795968    -0.04720647     3.34720647 
+     830     0.08300000 -1888.66984387 -1893.46839210   145.58111627    -0.04800393     3.34800393 
+     840     0.08400000 -1888.66984175 -1893.41412556   143.93481091    -0.04879995     3.34879995 
+     850     0.08500000 -1888.66989690 -1893.56426173   148.48805548    -0.04959439     3.34959439 
+     860     0.08600000 -1888.66998242 -1893.83463738   156.68827289    -0.05038713     3.35038713 
+     870     0.08700000 -1888.67006191 -1894.09325064   164.53181916    -0.05117805     3.35117805 
+     880     0.08800000 -1888.67010292 -1894.21712680   168.28880099    -0.05196706     3.35196706 
+     890     0.08900000 -1888.67009013 -1894.14263970   166.02935659    -0.05275408     3.35275408 
+     900     0.09000000 -1888.67002911 -1893.89014590   158.37090593    -0.05353904     3.35353904 
+     910     0.09100000 -1888.66994346 -1893.55535729   148.21649476    -0.05432186     3.35432186 
+     920     0.09200000 -1888.66986545 -1893.27257968   139.63979183    -0.05510247     3.35510247 
+     930     0.09300000 -1888.66982750 -1893.16330910   136.32582951    -0.05588078     3.35588078 
+     940     0.09400000 -1888.66984650 -1893.28643304   140.06065783    -0.05665670     3.35665670 
+     950     0.09500000 -1888.66991522 -1893.61245361   149.94957262    -0.05743015     3.35743015 
+     960     0.09600000 -1888.67000710 -1894.03423941   162.74316510    -0.05820101     3.35820101 
+     970     0.09700000 -1888.67008668 -1894.40848044   174.09469033    -0.05896915     3.35896915 
+     980     0.09800000 -1888.67012456 -1894.61056787   180.22458605    -0.05973444     3.35973444 
+     990     0.09900000 -1888.67010627 -1894.58107679   179.33042341    -0.06049672     3.36049672 
+    1000     0.10000000 -1888.67004000 -1894.34773324   172.25312335    -0.06125581     3.36125581 
+Loop time of 2.60456 on 1 procs for 1000 steps with 256 atoms
+
+Performance: 3.317 ns/day, 7.235 hours/ns, 383.942 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.5864     | 2.5864     | 2.5864     |   0.0 | 99.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0079134  | 0.0079134  | 0.0079134  |   0.0 |  0.30
+Output  | 0.0027175  | 0.0027175  | 0.0027175  |   0.0 |  0.10
+Modify  | 0.00419    | 0.00419    | 0.00419    |   0.0 |  0.16
+Other   |            | 0.00331    |            |       |  0.13
+
+Nlocal:    256 ave 256 max 256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1721 ave 1721 max 1721 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    37312 ave 37312 max 37312 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  94592 ave 94592 max 94592 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 94592
+Ave neighs/atom = 369.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4
new file mode 100644
index 0000000000..13d402b512
--- /dev/null
+++ b/examples/USER/misc/kolmogorov_crespi_z/log.30Apr19.bilayer-graphene.g++.4
@@ -0,0 +1,210 @@
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Initialization
+units           metal
+boundary        p p p
+atom_style      atomic
+processors      * * 1     # domain decomposition over x and y
+
+# System and atom definition
+# we use 2 atom types so that inter- and intra-layer
+# interactions can be specified separately
+read_data       data.bilayer-graphene # read lammps data file
+  orthogonal box = (0 0 -20) to (17.04 19.6761 40)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  256 atoms
+  read_data CPU = 0.0488505 secs
+mass            1 12.0107   # carbon mass (g/mole) | membrane
+mass            2 12.0107   # carbon mass (g/mole) | adsorbate
+# Neighbor update settings
+neighbor        2.0 bin
+neigh_modify    every 1
+neigh_modify    delay 0
+neigh_modify    check yes
+# Separate atom groups
+group membrane  type 1
+128 atoms in group membrane
+group adsorbant type 2
+128 atoms in group adsorbant
+
+######################## Potential defition ########################
+pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
+####################################################################
+pair_coeff * * rebo                 CH.rebo  C C  # chemical
+Reading potential file CH.rebo with DATE: 2018-7-3
+pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
+####################################################################
+
+#### Simulation settings ####
+timestep  0.0001
+velocity  all create 300.0 12345
+fix       thermostat all nve
+compute   COM1 membrane  com
+compute   COM2 adsorbant com
+############################
+
+# Output
+#dump            1 all xyz 100 trajec.xyz
+#dump_modify     1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
+thermo          10
+thermo_style    custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
+thermo_modify   line one format float %14.8f
+
+###### Run molecular dynamics ######
+run 1000
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 3 3 8
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair kolmogorov/crespi/z, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes
+Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] 
+       0     0.00000000 -1888.67041233 -1898.55881343   300.00000000     0.00000000     3.30000000 
+      10     0.00100000 -1888.67037240 -1898.21029916   289.42778520    -0.00020126     3.30020126 
+      20     0.00200000 -1888.67021561 -1897.22943631   259.67456089    -0.00041357     3.30041357 
+      30     0.00300000 -1888.66999327 -1895.86681330   218.34126559    -0.00063673     3.30063673 
+      40     0.00400000 -1888.66978373 -1894.47163849   176.02000692    -0.00087055     3.30087055 
+      50     0.00500000 -1888.66966087 -1893.37123396   142.63902861    -0.00111486     3.30111486 
+      60     0.00600000 -1888.66966151 -1892.75822768   124.04127204    -0.00136952     3.30136952 
+      70     0.00700000 -1888.66976993 -1892.63445770   120.28297806    -0.00163441     3.30163441 
+      80     0.00800000 -1888.66992887 -1892.83467481   126.35245790    -0.00190946     3.30190946 
+      90     0.00900000 -1888.67006887 -1893.11387088   134.81862143    -0.00219458     3.30219458 
+     100     0.01000000 -1888.67013641 -1893.25481870   139.09272852    -0.00248973     3.30248973 
+     110     0.01100000 -1888.67011221 -1893.15155809   135.96068294    -0.00279489     3.30279489 
+     120     0.01200000 -1888.67001516 -1892.84002980   126.51230266    -0.00311004     3.30311004 
+     130     0.01300000 -1888.66989017 -1892.47004258   115.29120969    -0.00343519     3.30343519 
+     140     0.01400000 -1888.66979250 -1892.23503136   108.16426724    -0.00377038     3.30377038 
+     150     0.01500000 -1888.66976498 -1892.28630603   109.72070258    -0.00411562     3.30411562 
+     160     0.01600000 -1888.66982073 -1892.66640631   121.25071190    -0.00447099     3.30447099 
+     170     0.01700000 -1888.66993810 -1893.28862656   140.12442720    -0.00483654     3.30483654 
+     180     0.01800000 -1888.67007037 -1893.97029277   160.80119589    -0.00521235     3.30521235 
+     190     0.01900000 -1888.67016732 -1894.50458806   177.00801243    -0.00559851     3.30559851 
+     200     0.02000000 -1888.67019479 -1894.73890125   184.11590729    -0.00599512     3.30599512 
+     210     0.02100000 -1888.67014440 -1894.62906034   180.78501933    -0.00640230     3.30640230 
+     220     0.02200000 -1888.67003699 -1894.25249122   169.36370739    -0.00682016     3.30682016 
+     230     0.02300000 -1888.66991405 -1893.77601632   154.91186768    -0.00724883     3.30724883 
+     240     0.02400000 -1888.66982545 -1893.38995103   143.20188490    -0.00768845     3.30768845 
+     250     0.02500000 -1888.66980650 -1893.23138955   138.39193054    -0.00813913     3.30813913 
+     260     0.02600000 -1888.66986149 -1893.32993943   141.38012473    -0.00860097     3.30860097 
+     270     0.02700000 -1888.66996324 -1893.60070625   149.59171759    -0.00907408     3.30907408 
+     280     0.02800000 -1888.67006705 -1893.88587245   158.24010430    -0.00955849     3.30955849 
+     290     0.02900000 -1888.67013001 -1894.02402688   162.42960290    -0.01005424     3.31005424 
+     300     0.03000000 -1888.67012741 -1893.91715254   159.18726627    -0.01056129     3.31056129 
+     310     0.03100000 -1888.67005750 -1893.57037262   148.66857854    -0.01107957     3.31107957 
+     320     0.03200000 -1888.66994592 -1893.09358639   134.20694885    -0.01160898     3.31160898 
+     330     0.03300000 -1888.66983608 -1892.66132683   121.09614209    -0.01214935     3.31214935 
+     340     0.03400000 -1888.66977429 -1892.44446364   114.51869677    -0.01270046     3.31270046 
+     350     0.03500000 -1888.66978845 -1892.53901254   117.38674604    -0.01326207     3.31326207 
+     360     0.03600000 -1888.66987459 -1892.92337308   129.04508370    -0.01383390     3.31383390 
+     370     0.03700000 -1888.66999819 -1893.46445589   145.45701553    -0.01441561     3.31441561 
+     380     0.03800000 -1888.67010979 -1893.97065536   160.81100019    -0.01500688     3.31500688 
+     390     0.03900000 -1888.67016559 -1894.26835837   169.84119248    -0.01560734     3.31560734 
+     400     0.04000000 -1888.67014686 -1894.26967995   169.88185548    -0.01621664     3.31621664 
+     410     0.04100000 -1888.67006186 -1894.00321089   161.80014284    -0.01683442     3.31683442 
+     420     0.04200000 -1888.66994386 -1893.60086344   149.59707422    -0.01746033     3.31746033 
+     430     0.04300000 -1888.66984078 -1893.24559860   138.82197278    -0.01809405     3.31809405 
+     440     0.04400000 -1888.66979419 -1893.09727893   134.32357877    -0.01873527     3.31873527 
+     450     0.04500000 -1888.66982159 -1893.22837461   138.30000376    -0.01938373     3.31938373 
+     460     0.04600000 -1888.66990991 -1893.59670402   149.47191350    -0.02003918     3.32003918 
+     470     0.04700000 -1888.67002193 -1894.06542618   163.68887740    -0.02070143     3.32070143 
+     480     0.04800000 -1888.67011408 -1894.46010861   175.66018436    -0.02137030     3.32137030 
+     490     0.04900000 -1888.67015195 -1894.63688117   181.02206322    -0.02204565     3.32204565 
+     500     0.05000000 -1888.67012178 -1894.53632241   177.97216884    -0.02272740     3.32272740 
+     510     0.05100000 -1888.67003782 -1894.20444750   167.90610440    -0.02341547     3.32341547 
+     520     0.05200000 -1888.66993171 -1893.77231086   154.79891357    -0.02410981     3.32410981 
+     530     0.05300000 -1888.66984524 -1893.40525947   143.66572040    -0.02481040     3.32481040 
+     540     0.05400000 -1888.66981428 -1893.23762103   138.58074854    -0.02551724     3.32551724 
+     550     0.05500000 -1888.66985024 -1893.31793613   141.01630314    -0.02623032     3.32623032 
+     560     0.05600000 -1888.66993756 -1893.59069032   149.28862746    -0.02694963     3.32694963 
+     570     0.05700000 -1888.67003871 -1893.92089591   159.30352583    -0.02767517     3.32767517 
+     580     0.05800000 -1888.67011342 -1894.15124772   166.28980520    -0.02840691     3.32840691 
+     590     0.05900000 -1888.67013211 -1894.16548061   166.72104344    -0.02914478     3.32914478 
+     600     0.06000000 -1888.67008732 -1893.93443338   159.71275857    -0.02988871     3.32988871 
+     610     0.06100000 -1888.66999458 -1893.52841675   147.39760649    -0.03063856     3.33063856 
+     620     0.06200000 -1888.66988829 -1893.09235041   134.17119966    -0.03139416     3.33139416 
+     630     0.06300000 -1888.66981016 -1892.79172036   125.05288241    -0.03215531     3.33215531 
+     640     0.06400000 -1888.66979281 -1892.74755409   123.71346729    -0.03292176     3.33292176 
+     650     0.06500000 -1888.66984352 -1892.98665478   130.96590321    -0.03369323     3.33369323 
+     660     0.06600000 -1888.66994264 -1893.42999887   144.41332385    -0.03446937     3.33446937 
+     670     0.06700000 -1888.67005253 -1893.92310700   159.37018803    -0.03524986     3.33524986 
+     680     0.06800000 -1888.67013328 -1894.29451600   170.63575807    -0.03603430     3.33603430 
+     690     0.06900000 -1888.67015472 -1894.41878137   174.40514195    -0.03682229     3.33682229 
+     700     0.07000000 -1888.67010916 -1894.26288055   169.67671536    -0.03761343     3.33761343 
+     710     0.07100000 -1888.67001386 -1893.89812923   158.61357122    -0.03840729     3.33840729 
+     720     0.07200000 -1888.66990397 -1893.47348765   145.73388461    -0.03920344     3.33920344 
+     730     0.07300000 -1888.66982231 -1893.15984859   136.22099965    -0.04000148     3.34000148 
+     740     0.07400000 -1888.66980129 -1893.08373765   133.91254030    -0.04080098     3.34080098 
+     750     0.07500000 -1888.66984814 -1893.27755530   139.79127022    -0.04160156     3.34160156 
+     760     0.07600000 -1888.66994235 -1893.66837384   151.64528962    -0.04240282     3.34240282 
+     770     0.07700000 -1888.67004573 -1894.10941225   165.02263022    -0.04320441     3.34320441 
+     780     0.07800000 -1888.67011722 -1894.43947564   175.03411433    -0.04400599     3.34400599 
+     790     0.07900000 -1888.67013317 -1894.54590490   178.26254255    -0.04480726     3.34480726 
+     800     0.08000000 -1888.67008771 -1894.40384162   173.95392409    -0.04560792     3.34560792 
+     810     0.08100000 -1888.66999942 -1894.08389023   164.24973325    -0.04640773     3.34640773 
+     820     0.08200000 -1888.66990467 -1893.72313999   153.30795968    -0.04720647     3.34720647 
+     830     0.08300000 -1888.66984387 -1893.46839210   145.58111627    -0.04800393     3.34800393 
+     840     0.08400000 -1888.66984175 -1893.41412556   143.93481091    -0.04879995     3.34879995 
+     850     0.08500000 -1888.66989690 -1893.56426173   148.48805548    -0.04959439     3.34959439 
+     860     0.08600000 -1888.66998242 -1893.83463738   156.68827289    -0.05038713     3.35038713 
+     870     0.08700000 -1888.67006191 -1894.09325064   164.53181916    -0.05117805     3.35117805 
+     880     0.08800000 -1888.67010292 -1894.21712680   168.28880099    -0.05196706     3.35196706 
+     890     0.08900000 -1888.67009013 -1894.14263970   166.02935659    -0.05275408     3.35275408 
+     900     0.09000000 -1888.67002911 -1893.89014590   158.37090593    -0.05353904     3.35353904 
+     910     0.09100000 -1888.66994346 -1893.55535729   148.21649476    -0.05432186     3.35432186 
+     920     0.09200000 -1888.66986545 -1893.27257968   139.63979183    -0.05510247     3.35510247 
+     930     0.09300000 -1888.66982750 -1893.16330910   136.32582951    -0.05588078     3.35588078 
+     940     0.09400000 -1888.66984650 -1893.28643304   140.06065783    -0.05665670     3.35665670 
+     950     0.09500000 -1888.66991522 -1893.61245361   149.94957262    -0.05743015     3.35743015 
+     960     0.09600000 -1888.67000710 -1894.03423941   162.74316510    -0.05820101     3.35820101 
+     970     0.09700000 -1888.67008668 -1894.40848044   174.09469033    -0.05896915     3.35896915 
+     980     0.09800000 -1888.67012456 -1894.61056787   180.22458605    -0.05973444     3.35973444 
+     990     0.09900000 -1888.67010627 -1894.58107679   179.33042341    -0.06049672     3.36049672 
+    1000     0.10000000 -1888.67004000 -1894.34773324   172.25312335    -0.06125581     3.36125581 
+Loop time of 1.55992 on 4 procs for 1000 steps with 256 atoms
+
+Performance: 5.539 ns/day, 4.333 hours/ns, 641.059 timesteps/s
+96.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.3161     | 1.3724     | 1.4128     |   3.0 | 87.98
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.11734    | 0.16017    | 0.21617    |   8.9 | 10.27
+Output  | 0.0032182  | 0.0051764  | 0.010916   |   4.6 |  0.33
+Modify  | 0.0020187  | 0.0022321  | 0.0026002  |   0.5 |  0.14
+Other   |            | 0.0199     |            |       |  1.28
+
+Nlocal:    64 ave 64 max 64 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    1265 ave 1265 max 1265 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    9328 ave 9328 max 9328 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  23648 ave 23648 max 23648 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 94592
+Ave neighs/atom = 369.5
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/airebo/CH.rebo b/examples/airebo/CH.rebo
new file mode 120000
index 0000000000..9272e57972
--- /dev/null
+++ b/examples/airebo/CH.rebo
@@ -0,0 +1 @@
+../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/airebo/in.airebo-0-0 b/examples/airebo/in.airebo-0-0
index edcb1561fb..077da68912 100644
--- a/examples/airebo/in.airebo-0-0
+++ b/examples/airebo/in.airebo-0-0
@@ -11,7 +11,7 @@ neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    airebo 3.0 0 0
-pair_coeff	    * * ../../potentials/CH.airebo C H
+pair_coeff	    * * CH.airebo C H
 
 velocity	    all create 300.0 761341
 
diff --git a/examples/airebo/in.rebo2 b/examples/airebo/in.rebo2
index 6834528ffb..e06cf462ca 100644
--- a/examples/airebo/in.rebo2
+++ b/examples/airebo/in.rebo2
@@ -1,4 +1,4 @@
-# AIREBO polyethelene benchmark
+# REBO polyethelene benchmark
 
 units		    metal
 atom_style	    atomic
@@ -11,7 +11,7 @@ neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    rebo
-pair_coeff	    * * ../../potentials/CH.rebo C H
+pair_coeff	    * * CH.rebo C H
 
 velocity	    all create 300.0 761341
 
diff --git a/examples/airebo/log.12Dec18.airebo-0-0.g++.1 b/examples/airebo/log.30Apr2019.airebo-0-0.g++.1
similarity index 74%
rename from examples/airebo/log.12Dec18.airebo-0-0.g++.1
rename to examples/airebo/log.30Apr2019.airebo-0-0.g++.1
index 7efacc2dd7..47f5f04a83 100644
--- a/examples/airebo/log.12Dec18.airebo-0-0.g++.1
+++ b/examples/airebo/log.30Apr2019.airebo-0-0.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,19 +11,20 @@ read_data	    data.airebo
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000232458 secs
 
 replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00132823 secs
+  replicate CPU = 0.00206327 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    airebo 3.0 0 0
-pair_coeff	    * * ../../potentials/CH.airebo C H
-Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+pair_coeff	    * * CH.airebo C H
+Reading potential file CH.airebo with DATE: 2011-10-25
 
 velocity	    all create 300.0 761341
 
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    202.34667   -138029.28            0   -137175.59   -7623.6634 
       90    194.92367   -137997.12            0   -137174.75   -32277.173 
      100     185.2078   -137954.64            0   -137173.26   -6888.5104 
-Loop time of 4.96876 on 1 procs for 100 steps with 32640 atoms
+Loop time of 9.70367 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.869 ns/day, 27.604 hours/ns, 20.126 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.445 ns/day, 53.909 hours/ns, 10.305 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.4535     | 3.4535     | 3.4535     |   0.0 | 69.50
-Neigh   | 1.4688     | 1.4688     | 1.4688     |   0.0 | 29.56
-Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.30
-Output  | 0.00098944 | 0.00098944 | 0.00098944 |   0.0 |  0.02
-Modify  | 0.021631   | 0.021631   | 0.021631   |   0.0 |  0.44
-Other   |            | 0.008734   |            |       |  0.18
+Pair    | 7.2508     | 7.2508     | 7.2508     |   0.0 | 74.72
+Neigh   | 2.3573     | 2.3573     | 2.3573     |   0.0 | 24.29
+Comm    | 0.03116    | 0.03116    | 0.03116    |   0.0 |  0.32
+Output  | 0.0014739  | 0.0014739  | 0.0014739  |   0.0 |  0.02
+Modify  | 0.0447     | 0.0447     | 0.0447     |   0.0 |  0.46
+Other   |            | 0.01819    |            |       |  0.19
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -84,4 +86,4 @@ Total # of neighbors = 4902134
 Ave neighs/atom = 150.188
 Neighbor list builds = 9
 Dangerous builds = 0
-Total wall time: 0:00:05
+Total wall time: 0:00:10
diff --git a/examples/airebo/log.12Dec18.airebo-0-0.g++.4 b/examples/airebo/log.30Apr2019.airebo-0-0.g++.4
similarity index 74%
rename from examples/airebo/log.12Dec18.airebo-0-0.g++.4
rename to examples/airebo/log.30Apr2019.airebo-0-0.g++.4
index e2afb10452..a777e17885 100644
--- a/examples/airebo/log.12Dec18.airebo-0-0.g++.4
+++ b/examples/airebo/log.30Apr2019.airebo-0-0.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,19 +11,20 @@ read_data	    data.airebo
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000363827 secs
 
 replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000664234 secs
+  replicate CPU = 0.00244427 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    airebo 3.0 0 0
-pair_coeff	    * * ../../potentials/CH.airebo C H
-Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
+pair_coeff	    * * CH.airebo C H
+Reading potential file CH.airebo with DATE: 2011-10-25
 
 velocity	    all create 300.0 761341
 
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    202.34667   -138029.28            0   -137175.59   -7623.6634 
       90    194.92367   -137997.12            0   -137174.75   -32277.173 
      100     185.2078   -137954.64            0   -137173.26   -6888.5104 
-Loop time of 1.44469 on 4 procs for 100 steps with 32640 atoms
+Loop time of 6.71962 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 2.990 ns/day, 8.026 hours/ns, 69.219 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.643 ns/day, 37.331 hours/ns, 14.882 timesteps/s
+96.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.92215    | 0.93812    | 0.95363    |   1.6 | 64.94
-Neigh   | 0.45592    | 0.45842    | 0.46002    |   0.2 | 31.73
-Comm    | 0.016539   | 0.03352    | 0.050276   |   8.6 |  2.32
-Output  | 0.00043154 | 0.00059217 | 0.001025   |   0.0 |  0.04
-Modify  | 0.0087888  | 0.0090455  | 0.0095809  |   0.3 |  0.63
-Other   |            | 0.004989   |            |       |  0.35
+Pair    | 4.4598     | 4.6375     | 4.7708     |   5.5 | 69.01
+Neigh   | 1.5903     | 1.6452     | 1.7207     |   3.8 | 24.48
+Comm    | 0.16708    | 0.37041    | 0.56709    |  25.1 |  5.51
+Output  | 0.001061   | 0.0059808  | 0.0090635  |   4.3 |  0.09
+Modify  | 0.030086   | 0.03154    | 0.032522   |   0.5 |  0.47
+Other   |            | 0.02897    |            |       |  0.43
 
 Nlocal:    8160 ave 8163 max 8157 min
 Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -84,4 +86,4 @@ Total # of neighbors = 4902134
 Ave neighs/atom = 150.188
 Neighbor list builds = 9
 Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:07
diff --git a/examples/airebo/log.12Dec18.airebo-m.g++.1 b/examples/airebo/log.30Apr2019.airebo-m.g++.1
similarity index 78%
rename from examples/airebo/log.12Dec18.airebo-m.g++.1
rename to examples/airebo/log.30Apr2019.airebo-m.g++.1
index 8042130645..0115756737 100644
--- a/examples/airebo/log.12Dec18.airebo-m.g++.1
+++ b/examples/airebo/log.30Apr2019.airebo-m.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,12 +11,13 @@ read_data           data.airebo
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000225067 secs
 
 replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.00136471 secs
+  replicate CPU = 0.00226521 secs
 
 neighbor            0.5 bin
 neigh_modify        delay 5 every 1
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
      100    164.05694   -138706.58            0   -138014.44    5157.5517 
-Loop time of 64.5779 on 1 procs for 100 steps with 32640 atoms
+Loop time of 111.537 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.067 ns/day, 358.766 hours/ns, 1.549 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.039 ns/day, 619.650 hours/ns, 0.897 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 59.905     | 59.905     | 59.905     |   0.0 | 92.76
-Neigh   | 4.615      | 4.615      | 4.615      |   0.0 |  7.15
-Comm    | 0.024453   | 0.024453   | 0.024453   |   0.0 |  0.04
-Output  | 0.00099945 | 0.00099945 | 0.00099945 |   0.0 |  0.00
-Modify  | 0.021971   | 0.021971   | 0.021971   |   0.0 |  0.03
-Other   |            | 0.01029    |            |       |  0.02
+Pair    | 103.58     | 103.58     | 103.58     |   0.0 | 92.87
+Neigh   | 7.8371     | 7.8371     | 7.8371     |   0.0 |  7.03
+Comm    | 0.046259   | 0.046259   | 0.046259   |   0.0 |  0.04
+Output  | 0.001497   | 0.001497   | 0.001497   |   0.0 |  0.00
+Modify  | 0.047151   | 0.047151   | 0.047151   |   0.0 |  0.04
+Other   |            | 0.02204    |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -84,4 +86,4 @@ Total # of neighbors = 22210922
 Ave neighs/atom = 680.482
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:01:05
+Total wall time: 0:01:53
diff --git a/examples/airebo/log.12Dec18.airebo-m.g++.4 b/examples/airebo/log.30Apr2019.airebo-m.g++.4
similarity index 78%
rename from examples/airebo/log.12Dec18.airebo-m.g++.4
rename to examples/airebo/log.30Apr2019.airebo-m.g++.4
index 1aab3b3544..4139c58387 100644
--- a/examples/airebo/log.12Dec18.airebo-m.g++.4
+++ b/examples/airebo/log.30Apr2019.airebo-m.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,12 +11,13 @@ read_data           data.airebo
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000880957 secs
 
 replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000692129 secs
+  replicate CPU = 0.00271702 secs
 
 neighbor            0.5 bin
 neigh_modify        delay 5 every 1
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    164.28396    -138709.5            0    -138016.4   -1524.7353 
       90    180.26403   -138776.42            0    -138015.9   -27143.467 
      100    164.05694   -138706.58            0   -138014.44    5157.5517 
-Loop time of 17.8093 on 4 procs for 100 steps with 32640 atoms
+Loop time of 68.9923 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.243 ns/day, 98.940 hours/ns, 5.615 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.063 ns/day, 383.290 hours/ns, 1.449 timesteps/s
+96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 15.932     | 16.012     | 16.082     |   1.5 | 89.91
-Neigh   | 1.5933     | 1.6063     | 1.6173     |   0.7 |  9.02
-Comm    | 0.098741   | 0.17402    | 0.2676     |  16.8 |  0.98
-Output  | 0.00044513 | 0.00074279 | 0.0016048  |   0.0 |  0.00
-Modify  | 0.0088906  | 0.0089375  | 0.008992   |   0.0 |  0.05
-Other   |            | 0.007106   |            |       |  0.04
+Pair    | 60.09      | 60.276     | 60.515     |   2.1 | 87.37
+Neigh   | 6.7521     | 6.8996     | 7.0678     |   4.3 | 10.00
+Comm    | 1.5441     | 1.7514     | 2.0838     |  16.9 |  2.54
+Output  | 0.0010803  | 0.001972   | 0.0043106  |   3.0 |  0.00
+Modify  | 0.031365   | 0.032539   | 0.034404   |   0.7 |  0.05
+Other   |            | 0.03104    |            |       |  0.04
 
 Nlocal:    8160 ave 8167 max 8153 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -84,4 +86,4 @@ Total # of neighbors = 22210922
 Ave neighs/atom = 680.482
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:18
+Total wall time: 0:01:10
diff --git a/examples/airebo/log.12Dec18.airebo.g++.1 b/examples/airebo/log.30Apr2019.airebo.g++.1
similarity index 78%
rename from examples/airebo/log.12Dec18.airebo.g++.1
rename to examples/airebo/log.30Apr2019.airebo.g++.1
index ccc156c15b..61792e9a7a 100644
--- a/examples/airebo/log.12Dec18.airebo.g++.1
+++ b/examples/airebo/log.30Apr2019.airebo.g++.1
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,12 +11,13 @@ read_data           data.airebo
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000217438 secs
 
 replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.0013268 secs
+  replicate CPU = 0.00204968 secs
 
 neighbor            0.5 bin
 neigh_modify        delay 5 every 1
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    157.16184   -138695.77            0   -138032.72    19824.698 
       90    196.15907   -138860.65            0   -138033.07   -7950.8463 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 57.482 on 1 procs for 100 steps with 32640 atoms
+Loop time of 98.1502 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.075 ns/day, 319.344 hours/ns, 1.740 timesteps/s
-99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.044 ns/day, 545.279 hours/ns, 1.019 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 52.796     | 52.796     | 52.796     |   0.0 | 91.85
-Neigh   | 4.6286     | 4.6286     | 4.6286     |   0.0 |  8.05
-Comm    | 0.024035   | 0.024035   | 0.024035   |   0.0 |  0.04
-Output  | 0.00098443 | 0.00098443 | 0.00098443 |   0.0 |  0.00
-Modify  | 0.021958   | 0.021958   | 0.021958   |   0.0 |  0.04
-Other   |            | 0.01014    |            |       |  0.02
+Pair    | 90.237     | 90.237     | 90.237     |   0.0 | 91.94
+Neigh   | 7.796      | 7.796      | 7.796      |   0.0 |  7.94
+Comm    | 0.048884   | 0.048884   | 0.048884   |   0.0 |  0.05
+Output  | 0.0016053  | 0.0016053  | 0.0016053  |   0.0 |  0.00
+Modify  | 0.045511   | 0.045511   | 0.045511   |   0.0 |  0.05
+Other   |            | 0.0217     |            |       |  0.02
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -84,4 +86,4 @@ Total # of neighbors = 22217840
 Ave neighs/atom = 680.694
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:58
+Total wall time: 0:01:39
diff --git a/examples/airebo/log.12Dec18.airebo.g++.4 b/examples/airebo/log.30Apr2019.airebo.g++.4
similarity index 78%
rename from examples/airebo/log.12Dec18.airebo.g++.4
rename to examples/airebo/log.30Apr2019.airebo.g++.4
index fbdd9ed2e1..9857d9c741 100644
--- a/examples/airebo/log.12Dec18.airebo.g++.4
+++ b/examples/airebo/log.30Apr2019.airebo.g++.4
@@ -1,4 +1,5 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
 # AIREBO polyethelene benchmark
 
@@ -10,12 +11,13 @@ read_data           data.airebo
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000266314 secs
 
 replicate           17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000614405 secs
+  replicate CPU = 0.00146151 secs
 
 neighbor            0.5 bin
 neigh_modify        delay 5 every 1
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    157.16184   -138695.77            0   -138032.72    19824.698 
       90    196.15907   -138860.65            0   -138033.07   -7950.8463 
      100    178.31875   -138784.89            0   -138032.57    30997.671 
-Loop time of 15.9743 on 4 procs for 100 steps with 32640 atoms
+Loop time of 60.4943 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 0.270 ns/day, 88.746 hours/ns, 6.260 timesteps/s
-99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.071 ns/day, 336.080 hours/ns, 1.653 timesteps/s
+97.7% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 14.13      | 14.185     | 14.258     |   1.3 | 88.80
-Neigh   | 1.5945     | 1.6093     | 1.6237     |   0.9 | 10.07
-Comm    | 0.075436   | 0.16329    | 0.23273    |  14.3 |  1.02
-Output  | 0.00041533 | 0.00069332 | 0.0014405  |   0.0 |  0.00
-Modify  | 0.0089853  | 0.0090484  | 0.0091338  |   0.1 |  0.06
-Other   |            | 0.007319   |            |       |  0.05
+Pair    | 51.737     | 52.46      | 52.86      |   6.2 | 86.72
+Neigh   | 6.5823     | 6.6605     | 6.726      |   2.0 | 11.01
+Comm    | 0.92426    | 1.3125     | 2.0111     |  37.0 |  2.17
+Output  | 0.0010669  | 0.0019811  | 0.0043974  |   3.1 |  0.00
+Modify  | 0.030364   | 0.031523   | 0.032495   |   0.5 |  0.05
+Other   |            | 0.028      |            |       |  0.05
 
 Nlocal:    8160 ave 8174 max 8146 min
 Histogram: 1 0 1 0 0 0 0 1 0 1
@@ -84,4 +86,4 @@ Total # of neighbors = 22217840
 Ave neighs/atom = 680.694
 Neighbor list builds = 8
 Dangerous builds = 0
-Total wall time: 0:00:16
+Total wall time: 0:01:01
diff --git a/examples/airebo/log.12Dec18.rebo2.g++.1 b/examples/airebo/log.30Apr2019.rebo2.g++.1
similarity index 73%
rename from examples/airebo/log.12Dec18.rebo2.g++.1
rename to examples/airebo/log.30Apr2019.rebo2.g++.1
index 83c3a8ebea..7cd3d65294 100644
--- a/examples/airebo/log.12Dec18.rebo2.g++.1
+++ b/examples/airebo/log.30Apr2019.rebo2.g++.1
@@ -1,6 +1,7 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
-# AIREBO polyethelene benchmark
+# REBO polyethelene benchmark
 
 units		    metal
 atom_style	    atomic
@@ -10,19 +11,20 @@ read_data	    data.airebo
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000190735 secs
 
 replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   1 by 1 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.0013907 secs
+  replicate CPU = 0.00197148 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    rebo
-pair_coeff	    * * ../../potentials/CH.rebo C H
-Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3
+pair_coeff	    * * CH.rebo C H
+Reading potential file CH.rebo with DATE: 2018-7-3
 
 velocity	    all create 300.0 761341
 
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    202.37482   -138029.39            0   -137175.59   -7622.7319 
       90    194.90628   -137997.05            0   -137174.75   -32267.471 
      100    185.17818   -137954.51            0   -137173.26   -6901.7499 
-Loop time of 4.96341 on 1 procs for 100 steps with 32640 atoms
+Loop time of 9.44819 on 1 procs for 100 steps with 32640 atoms
 
-Performance: 0.870 ns/day, 27.574 hours/ns, 20.147 timesteps/s
-99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 0.457 ns/day, 52.490 hours/ns, 10.584 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.4476     | 3.4476     | 3.4476     |   0.0 | 69.46
-Neigh   | 1.4692     | 1.4692     | 1.4692     |   0.0 | 29.60
-Comm    | 0.015226   | 0.015226   | 0.015226   |   0.0 |  0.31
-Output  | 0.00098777 | 0.00098777 | 0.00098777 |   0.0 |  0.02
-Modify  | 0.021646   | 0.021646   | 0.021646   |   0.0 |  0.44
-Other   |            | 0.008718   |            |       |  0.18
+Pair    | 7.037      | 7.037      | 7.037      |   0.0 | 74.48
+Neigh   | 2.3182     | 2.3182     | 2.3182     |   0.0 | 24.54
+Comm    | 0.029898   | 0.029898   | 0.029898   |   0.0 |  0.32
+Output  | 0.0014331  | 0.0014331  | 0.0014331  |   0.0 |  0.02
+Modify  | 0.043851   | 0.043851   | 0.043851   |   0.0 |  0.46
+Other   |            | 0.01774    |            |       |  0.19
 
 Nlocal:    32640 ave 32640 max 32640 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -84,4 +86,4 @@ Total # of neighbors = 4902134
 Ave neighs/atom = 150.188
 Neighbor list builds = 9
 Dangerous builds = 0
-Total wall time: 0:00:05
+Total wall time: 0:00:09
diff --git a/examples/airebo/log.12Dec18.rebo2.g++.4 b/examples/airebo/log.30Apr2019.rebo2.g++.4
similarity index 73%
rename from examples/airebo/log.12Dec18.rebo2.g++.4
rename to examples/airebo/log.30Apr2019.rebo2.g++.4
index f38f484238..14086fbf40 100644
--- a/examples/airebo/log.12Dec18.rebo2.g++.4
+++ b/examples/airebo/log.30Apr2019.rebo2.g++.4
@@ -1,6 +1,7 @@
-LAMMPS (12 Dec 2018)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
   using 1 OpenMP thread(s) per MPI task
-# AIREBO polyethelene benchmark
+# REBO polyethelene benchmark
 
 units		    metal
 atom_style	    atomic
@@ -10,19 +11,20 @@ read_data	    data.airebo
   1 by 1 by 4 MPI processor grid
   reading atoms ...
   60 atoms
+  read_data CPU = 0.000682831 secs
 
 replicate	    17 16 2
   orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
   2 by 2 by 1 MPI processor grid
   32640 atoms
-  Time spent = 0.000644684 secs
+  replicate CPU = 0.00221777 secs
 
 neighbor	    0.5 bin
 neigh_modify	    delay 5 every 1
 
 pair_style	    rebo
-pair_coeff	    * * ../../potentials/CH.rebo C H
-Reading potential file ../../potentials/CH.rebo with DATE: 2018-7-3
+pair_coeff	    * * CH.rebo C H
+Reading potential file CH.rebo with DATE: 2018-7-3
 
 velocity	    all create 300.0 761341
 
@@ -56,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press
       80    202.37482   -138029.39            0   -137175.59   -7622.7319 
       90    194.90628   -137997.05            0   -137174.75   -32267.471 
      100    185.17818   -137954.51            0   -137173.26   -6901.7499 
-Loop time of 1.4517 on 4 procs for 100 steps with 32640 atoms
+Loop time of 6.35645 on 4 procs for 100 steps with 32640 atoms
 
-Performance: 2.976 ns/day, 8.065 hours/ns, 68.885 timesteps/s
-99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 0.680 ns/day, 35.314 hours/ns, 15.732 timesteps/s
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.92079    | 0.93883    | 0.95524    |   1.6 | 64.67
-Neigh   | 0.45826    | 0.46013    | 0.46316    |   0.3 | 31.70
-Comm    | 0.02183    | 0.038046   | 0.052974   |   7.5 |  2.62
-Output  | 0.00044131 | 0.00057179 | 0.00093198 |   0.0 |  0.04
-Modify  | 0.0088243  | 0.0089917  | 0.0092998  |   0.2 |  0.62
-Other   |            | 0.005127   |            |       |  0.35
+Pair    | 4.4335     | 4.5041     | 4.56       |   2.1 | 70.86
+Neigh   | 1.5332     | 1.5919     | 1.6466     |   3.6 | 25.04
+Comm    | 0.098299   | 0.20854    | 0.26277    |  14.2 |  3.28
+Output  | 0.0011072  | 0.0018047  | 0.0037503  |   2.6 |  0.03
+Modify  | 0.028811   | 0.030358   | 0.031516   |   0.6 |  0.48
+Other   |            | 0.01977    |            |       |  0.31
 
 Nlocal:    8160 ave 8163 max 8157 min
 Histogram: 1 1 0 0 0 0 0 0 1 1
@@ -84,4 +86,4 @@ Total # of neighbors = 4902134
 Ave neighs/atom = 150.188
 Neighbor list builds = 9
 Dangerous builds = 0
-Total wall time: 0:00:01
+Total wall time: 0:00:06

From c28cf9f742e1f2ba7ad73cea9a3515ec6587fb4f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 4 May 2019 20:53:43 -0400
Subject: [PATCH 113/311] set variant flag in USER-INTEL (AI)REBO(-M) styles

---
 src/USER-INTEL/pair_airebo_morse_intel.cpp | 4 +++-
 src/USER-INTEL/pair_rebo_intel.cpp         | 4 +++-
 2 files changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/USER-INTEL/pair_airebo_morse_intel.cpp b/src/USER-INTEL/pair_airebo_morse_intel.cpp
index 21de29e1a7..f68e299fa0 100644
--- a/src/USER-INTEL/pair_airebo_morse_intel.cpp
+++ b/src/USER-INTEL/pair_airebo_morse_intel.cpp
@@ -23,7 +23,9 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 PairAIREBOMorseIntel::PairAIREBOMorseIntel(LAMMPS *lmp)
-  : PairAIREBOIntel(lmp) {}
+  : PairAIREBOIntel(lmp) {
+  variant = AIREBO_M;
+}
 
 /* ----------------------------------------------------------------------
    global settings
diff --git a/src/USER-INTEL/pair_rebo_intel.cpp b/src/USER-INTEL/pair_rebo_intel.cpp
index e829b10ba1..d067005cfd 100644
--- a/src/USER-INTEL/pair_rebo_intel.cpp
+++ b/src/USER-INTEL/pair_rebo_intel.cpp
@@ -22,7 +22,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {}
+PairREBOIntel::PairREBOIntel(LAMMPS *lmp) : PairAIREBOIntel(lmp) {
+  variant = REBO_2;
+}
 
 /* ----------------------------------------------------------------------
    global settings

From 24e41bc0857d67c101dea6e4dc187fe44d5251aa Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Sat, 4 May 2019 22:24:05 -0500
Subject: [PATCH 114/311] Update doc and examples due to the change of
 parameters

---
 doc/src/pair_drip.txt                         | 18 ++++---
 examples/USER/misc/drip/C.drip                | 10 ++--
 .../misc/drip/log.19Apr2019.g++.in.CH_drip    | 50 +++++++++----------
 .../misc/drip/log.19Apr2019.g++.in.C_drip     | 34 ++++++-------
 src/USER-MISC/pair_drip.cpp                   |  3 +-
 5 files changed, 61 insertions(+), 54 deletions(-)

diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt
index fada61a329..7d041a8f08 100644
--- a/doc/src/pair_drip.txt
+++ b/doc/src/pair_drip.txt
@@ -33,8 +33,8 @@ pair_coeff * * rebo  CH.airebo  C H :pre
 
 Style {drip} computes the interlayer interactions of layered materials using
 the dihedral-angle-corrected registry-dependent (DRIP) potential as described
-in "(Wen)"_#Wen1, which is based on the "(Kolmogorov)"_#Kolmogorov1 potential
-and provides an improvded prediction for forces.
+in "(Wen)"_#Wen2018, which is based on the "(Kolmogorov)"_#Kolmogorov2005
+potential and provides an improvded prediction for forces.
 The total potential energy of a system is
 
 :c,image(Eqs/pair_drip.jpg)
@@ -88,9 +88,10 @@ pair_style hybrid/overlay drip rebo
 pair_coeff * * drip  C.drip     C NULL
 pair_coeff * * rebo  CH.airebo  C H :pre
 
-NOTE: The parameter file developed in "(Wen)"_#Wen1 is provided with LAMMPS (see
-the "potentials" directory).
-
+NOTE: The potential parameters developed in "(Wen)"_#Wen2018 are provided with
+LAMMPS (see the "potentials" directory). Besides those in "Wen"_#Wen2018, an
+additional parameter "normal_cutoff", specific to the LAMMPS implementation, is
+used to find the three nearest neighbors of an atom to construct the normal.
 
 
 :line
@@ -131,9 +132,10 @@ simulation doesn't use "metal" units.
 
 :line
 
-:link(Wen1)
-[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018)
+:link(Wen2018)
+[(Wen)] M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B,
+98, 235404 (2018)
 
-:link(Kolmogorov1)
+:link(Kolmogorov2005)
 [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
 
diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip
index 43d5ca4208..74e006d682 100644
--- a/examples/USER/misc/drip/C.drip
+++ b/examples/USER/misc/drip/C.drip
@@ -6,10 +6,14 @@
 # Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
 
 
-#        C0           C2          C4          C         delta     lambda     A         z0       B        eta   rho_cut r_cut
-C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0
+#        C0           C2          C4          C         delta     lambda     A        z0       B         eta  rho_cut r_cut normal_cut
+C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0  3.7
 
 
 # C0, C2, C4, C, A, and B in [eV]
-# delta, z0, eta, rho_cut, and r_cut in [Angstrom]
+# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom]
 # lambda in [1/Angstrom]
+#
+# "normal_cut" is a parameter not present in the Wen paper, but specific to the
+# LAMMPS implementation, which is used to find the 3 nearest neighbors of an
+# atom to construct the normal.
diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
index e1dccf1c2b..466a8403ea 100644
--- a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
+++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
@@ -16,8 +16,8 @@ read_data      data.CH
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000135899 secs
-  read_data CPU = 0.00296116 secs
+  special bonds CPU = 0.000221014 secs
+  read_data CPU = 0.00603986 secs
 
 
 # potential
@@ -44,9 +44,9 @@ WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimizat
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 6 4 1
+  master list distance cutoff = 17.7
+  ghost atom cutoff = 17.7
+  binsize = 8.85, bins = 5 3 1
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair drip, perpetual, skip from (2)
       attributes: full, newton on, ghost
@@ -58,52 +58,52 @@ Neighbor list info ...
       pair build: full/bin/ghost
       stencil: full/ghost/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes
 Step Temp E_pair E_mol TotEng Press Volume 
        0            0   -2883.1071            0   -2883.1071    366130.38    2779.5956 
       10            0   -3229.1892            0   -3229.1892   -19780.166    2779.5956 
       20            0   -3268.3574            0   -3268.3574   -15169.468    2779.5956 
       30            0    -3270.013            0    -3270.013   -19827.419    2779.5956 
-      40            0   -3270.1341            0   -3270.1341   -20652.573    2779.5956 
-      50            0   -3270.2612            0   -3270.2612   -22644.203    2779.5956 
-      57            0   -3270.2821            0   -3270.2821    -23259.55    2779.5956 
-Loop time of 2.88099 on 1 procs for 57 steps with 545 atoms
+      40            0   -3270.1341            0   -3270.1341   -20652.569    2779.5956 
+      50            0   -3270.2612            0   -3270.2612   -22644.747    2779.5956 
+      57            0   -3270.2819            0   -3270.2819   -23254.995    2779.5956 
+Loop time of 3.06624 on 1 procs for 57 steps with 545 atoms
 
-99.0% CPU use with 1 MPI tasks x no OpenMP threads
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
 
 Minimization stats:
   Stopping criterion = max force evaluations
   Energy initial, next-to-last, final = 
-        -2883.10712045     -3270.28053776     -3270.28206154
-  Force two-norm initial, final = 114.766 0.235923
-  Force max component initial, final = 12.0195 0.0426664
-  Final line search alpha, max atom move = 1 0.0426664
+        -2883.10712045     -3270.28039929     -3270.28192718
+  Force two-norm initial, final = 114.766 0.235428
+  Force max component initial, final = 12.0195 0.0484347
+  Final line search alpha, max atom move = 1 0.0484347
   Iterations, force evaluations = 57 101
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.8692     | 2.8692     | 2.8692     |   0.0 | 99.59
-Bond    | 3.5524e-05 | 3.5524e-05 | 3.5524e-05 |   0.0 |  0.00
+Pair    | 3.0539     | 3.0539     | 3.0539     |   0.0 | 99.60
+Bond    | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0014327  | 0.0014327  | 0.0014327  |   0.0 |  0.05
-Output  | 0.0069089  | 0.0069089  | 0.0069089  |   0.0 |  0.24
+Comm    | 0.0019863  | 0.0019863  | 0.0019863  |   0.0 |  0.06
+Output  | 0.0070152  | 0.0070152  | 0.0070152  |   0.0 |  0.23
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.003388   |            |       |  0.12
+Other   |            | 0.003321   |            |       |  0.11
 
 Nlocal:    545 ave 545 max 545 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2346 ave 2346 max 2346 min
+Nghost:    3175 ave 3175 max 3175 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:    0 ave 0 max 0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  180462 ave 180462 max 180462 min
+FullNghs:  294122 ave 294122 max 294122 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 180462
-Ave neighs/atom = 331.123
+Total # of neighbors = 294122
+Ave neighs/atom = 539.673
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
 
-Total wall time: 0:00:02
+Total wall time: 0:00:03
diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
index ac078d4a8c..44619014c1 100644
--- a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
+++ b/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
@@ -16,8 +16,8 @@ read_data      data.C
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000100136 secs
-  read_data CPU = 0.00110912 secs
+  special bonds CPU = 0.000164032 secs
+  read_data CPU = 0.00137401 secs
 
 
 # potential
@@ -43,9 +43,9 @@ WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimizat
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 14
-  ghost atom cutoff = 14
-  binsize = 7, bins = 6 4 1
+  master list distance cutoff = 17.7
+  ghost atom cutoff = 17.7
+  binsize = 8.85, bins = 5 3 1
   2 neighbor lists, perpetual/occasional/extra = 2 0 0
   (1) pair drip, perpetual
       attributes: full, newton on, ghost
@@ -57,7 +57,7 @@ Neighbor list info ...
       pair build: copy
       stencil: none
       bin: none
-Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes
 Step Temp E_pair E_mol TotEng Press Volume 
        0            0   -2941.0549            0   -2941.0549   -52204.715    2052.0534 
       10            0   -2966.9787            0   -2966.9787    -29717.01    2052.0534 
@@ -66,9 +66,9 @@ Step Temp E_pair E_mol TotEng Press Volume
       40            0   -2967.0888            0   -2967.0888   -29997.486    2052.0534 
       50            0   -2967.0896            0   -2967.0896   -30072.387    2052.0534 
       51            0   -2967.0896            0   -2967.0896   -30076.548    2052.0534 
-Loop time of 2.8619 on 1 procs for 51 steps with 400 atoms
+Loop time of 2.89944 on 1 procs for 51 steps with 400 atoms
 
-98.9% CPU use with 1 MPI tasks x no OpenMP threads
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
 
 Minimization stats:
   Stopping criterion = max force evaluations
@@ -82,25 +82,25 @@ Minimization stats:
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.8529     | 2.8529     | 2.8529     |   0.0 | 99.69
-Bond    | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
+Pair    | 2.8899     | 2.8899     | 2.8899     |   0.0 | 99.67
+Bond    | 3.171e-05  | 3.171e-05  | 3.171e-05  |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0010927  | 0.0010927  | 0.0010927  |   0.0 |  0.04
-Output  | 0.0053217  | 0.0053217  | 0.0053217  |   0.0 |  0.19
+Comm    | 0.001483   | 0.001483   | 0.001483   |   0.0 |  0.05
+Output  | 0.0055339  | 0.0055339  | 0.0055339  |   0.0 |  0.19
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.002526   |            |       |  0.09
+Other   |            | 0.002449   |            |       |  0.08
 
 Nlocal:    400 ave 400 max 400 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1716 ave 1716 max 1716 min
+Nghost:    2357 ave 2357 max 2357 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Neighs:    0 ave 0 max 0 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  180462 ave 180462 max 180462 min
+FullNghs:  294122 ave 294122 max 294122 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 180462
-Ave neighs/atom = 451.155
+Total # of neighbors = 294122
+Ave neighs/atom = 735.305
 Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 338891c77a..2b339fe6fd 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -700,7 +700,8 @@ void PairDRIP::find_nearest3neigh()
     // store neighbors to be used later to compute normal
     if (nb3_rsq >= 1.0e10) {
       if (i<inum) {
-        error->one(FLERR, "No enough neighbors to construct normal.");
+        error->one(FLERR, "No enough neighbors to construct normal. Check the "
+        "configuration to see whether atoms fly away.");
       } else {
         // This only happens for ghost atoms that are near the boundary of the
         // domain (i.e. r > r_cut + n_cut). These ghost atoms will not be

From db54b0375172f62562562f40cf5bdbc6665a8734 Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Sat, 4 May 2019 22:55:22 -0500
Subject: [PATCH 115/311] Force line length to 80

---
 ...in.CH_drip => log.4May2019.g++.in.CH_drip} |  0
 ...+.in.C_drip => log.4May2019.g++.in.C_drip} |  0
 src/USER-MISC/pair_drip.cpp                   | 36 ++++++++++---------
 3 files changed, 19 insertions(+), 17 deletions(-)
 rename examples/USER/misc/drip/{log.19Apr2019.g++.in.CH_drip => log.4May2019.g++.in.CH_drip} (100%)
 rename examples/USER/misc/drip/{log.19Apr2019.g++.in.C_drip => log.4May2019.g++.in.C_drip} (100%)

diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip b/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip
similarity index 100%
rename from examples/USER/misc/drip/log.19Apr2019.g++.in.CH_drip
rename to examples/USER/misc/drip/log.4May2019.g++.in.CH_drip
diff --git a/examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip b/examples/USER/misc/drip/log.4May2019.g++.in.C_drip
similarity index 100%
rename from examples/USER/misc/drip/log.19Apr2019.g++.in.C_drip
rename to examples/USER/misc/drip/log.4May2019.g++.in.C_drip
diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 2b339fe6fd..8922594c79 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -568,15 +568,15 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
     fi[k] += tmp;
     fj[k] -= tmp;
 
-    // contributions from the transverse decay part tdij and the dihedral part gij
+    // contributions from transverse decay part tdij and the dihedral part gij
 
     // derivative of V2 contribute to atoms i, j
-    fi[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_dri[k] + dgij_dri[k]);
-    fj[k] -= HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drj[k] + dgij_drj[k]);
+    fi[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_dri[k]+dgij_dri[k]);
+    fj[k] -= HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drj[k]+dgij_drj[k]);
     // derivative of V2 contribute to nearest 3 neighs of atom i
-    fnbi1[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb1[k] + dgij_drk1[k]);
-    fnbi2[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb2[k] + dgij_drk2[k]);
-    fnbi3[k] = -HALF * tp * V1 * ((dtdij + dgij_drhosq) * drhosqij_drnb3[k] + dgij_drk3[k]);
+    fnbi1[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb1[k]+dgij_drk1[k]);
+    fnbi2[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb2[k]+dgij_drk2[k]);
+    fnbi3[k] = -HALF*tp*V1*((dtdij+dgij_drhosq)*drhosqij_drnb3[k]+dgij_drk3[k]);
     // derivative of V2 contribute to nearest 3 neighs of atom j
     fnbj1[k] = -HALF * tp * V1 * dgij_drl1[k];
     fnbj2[k] = -HALF * tp * V1 * dgij_drl2[k];
@@ -746,9 +746,10 @@ void PairDRIP::calc_normal(int const i, double *const normal,
 /* ---------------------------------------------------------------------- */
 
 void PairDRIP::get_drhosqij(double const *rij, double const *ni,
-    V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2, V3 const *dni_drn3,
-    double *const drhosq_dri, double *const drhosq_drj, double *const drhosq_drn1,
-    double *const drhosq_drn2, double *const drhosq_drn3)
+    V3 const *dni_dri, V3 const *dni_drn1, V3 const *dni_drn2,
+    V3 const *dni_drn3, double *const drhosq_dri, double *const drhosq_drj,
+    double *const drhosq_drn1, double *const drhosq_drn2,
+    double *const drhosq_drn3)
 {
   int k;
   double ni_dot_rij = 0;
@@ -764,7 +765,7 @@ void PairDRIP::get_drhosqij(double const *rij, double const *ni,
   mat_dot_vec(dni_drn3, rij, dni_drn3_dot_rij);
 
   for (k = 0; k < DIM; k++) {
-    drhosq_dri[k] = -2 * rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
+    drhosq_dri[k] = -2*rij[k] - 2 * ni_dot_rij * (-ni[k] + dni_dri_dot_rij[k]);
     drhosq_drj[k] = 2 * rij[k] - 2 * ni_dot_rij * ni[k];
     drhosq_drn1[k] = -2 * ni_dot_rij * dni_drn1_dot_rij[k];
     drhosq_drn2[k] = -2 * ni_dot_rij * dni_drn2_dot_rij[k];
@@ -817,8 +818,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p,
   // local vars
   double cos_kl[3][3];          // cos_omega_k1ijl1, cos_omega_k1ijl2 ...
   double d_dcos_kl[3][3];       // deriv of dihedral w.r.t to cos_omega_kijl
-  double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l, e.g. dcoskl[0][1][0] means
-                                // dcos_omega_k1ijl2 / drk
+  double dcos_kl[3][3][4][DIM]; // 4 indicates k, i, j, l. e.g. dcoskl[0][1][0]
+                                // means dcos_omega_k1ijl2 / drk
 
 
   // if larger than cutoff of rho, return 0
@@ -849,7 +850,8 @@ double PairDRIP::dihedral(const int i, const int j, Param& p,
   for (int m = 0; m < 3; m++) {
     for (int n = 0; n < 3; n++) {
       cos_kl[m][n] = deriv_cos_omega(x[k[m]], x[i], x[j], x[l[n]],
-          dcos_kl[m][n][0], dcos_kl[m][n][1], dcos_kl[m][n][2], dcos_kl[m][n][3]);
+          dcos_kl[m][n][0], dcos_kl[m][n][1],
+          dcos_kl[m][n][2], dcos_kl[m][n][3]);
     }
   }
 
@@ -995,7 +997,7 @@ double PairDRIP::tap(double r, double cutoff, double& dtap)
   else {
     double roc = (r - r_min) / (cutoff - r_min);
     double roc_sq = roc * roc;
-    t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
+    t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
     dtap = roc_sq * roc / (cutoff - r_min)
            * (-140.0 + 420.0 * roc + roc_sq * (-420.0 + 140.0 * roc));
   }
@@ -1013,10 +1015,10 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
 
   roc_sq = rhosq / cut_rhosq;
   roc = sqrt(roc_sq);
-  t = roc_sq * roc_sq * (-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
+  t = roc_sq*roc_sq*(-35.0 + 84.0 * roc + roc_sq * (-70.0 + 20.0 * roc)) + 1;
 
   // Note this dtap/drho_sq not dtap/drho
-  drhosq = roc_sq / cut_rhosq * (-70.0 + 210.0 * roc + roc_sq * (-210.0 + 70.0 * roc));
+  drhosq = roc_sq/cut_rhosq*(-70.0 + 210.0*roc + roc_sq*(-210.0 + 70.0*roc));
 
   return t;
 }
@@ -1024,7 +1026,7 @@ double PairDRIP::tap_rho(double rhosq, double cut_rhosq, double& drhosq)
 /* ----------------------------------------------------------------------
    Compute the normalized cross product of two vector rkl, rkm, and the
    derivates w.r.t rk, rl, rm.
-   NOTE, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
+   Note, the returned dcross_drk, dcross_drl, and dcross_drm are actually the
    transpose.
 ------------------------------------------------------------------------- */
 

From d86a7b95de08fd666f682cae8245ddd413c9dfdc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 May 2019 08:48:27 -0400
Subject: [PATCH 116/311] fix spelling issues

---
 doc/src/pair_drip.txt                       | 4 ++--
 doc/utils/sphinx-config/false_positives.txt | 2 ++
 2 files changed, 4 insertions(+), 2 deletions(-)

diff --git a/doc/src/pair_drip.txt b/doc/src/pair_drip.txt
index 7d041a8f08..84c92b04e4 100644
--- a/doc/src/pair_drip.txt
+++ b/doc/src/pair_drip.txt
@@ -34,7 +34,7 @@ pair_coeff * * rebo  CH.airebo  C H :pre
 Style {drip} computes the interlayer interactions of layered materials using
 the dihedral-angle-corrected registry-dependent (DRIP) potential as described
 in "(Wen)"_#Wen2018, which is based on the "(Kolmogorov)"_#Kolmogorov2005
-potential and provides an improvded prediction for forces.
+potential and provides an improved prediction for forces.
 The total potential energy of a system is
 
 :c,image(Eqs/pair_drip.jpg)
@@ -117,7 +117,7 @@ pair interactions.
 
 The {C.drip} parameter file provided with LAMMPS (see the "potentials"
 directory) is parameterized for metal "units"_units.html. You can use the DRIP
-potential with any LAMMPS units, but you would need to create your own cutstom
+potential with any LAMMPS units, but you would need to create your own custom
 parameter file with coefficients listed in the appropriate units, if your
 simulation doesn't use "metal" units.
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index a845673715..9f8bc8871f 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -1156,6 +1156,7 @@ Interparticle
 interstitials
 Intr
 intra
+intralayer
 intramolecular
 ints
 inv
@@ -1272,6 +1273,7 @@ Katsnelson
 Katsura
 Kaufmann
 Kawata
+Kaxiras
 Kayser
 kb
 kB

From 4d4219ca3e5e4b071ae173560ece19a22fc90c05 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 May 2019 08:59:03 -0400
Subject: [PATCH 117/311] integrate drip pair style more closely into manual

---
 doc/src/Commands_pair.txt               | 1 +
 doc/src/lammps.book                     | 1 +
 doc/src/pair_ilp_graphene_hbn.txt       | 7 ++++---
 doc/src/pair_kolmogorov_crespi_full.txt | 7 ++++---
 doc/src/pair_kolmogorov_crespi_z.txt    | 1 +
 doc/src/pair_lebedeva_z.txt             | 1 +
 doc/src/pair_style.txt                  | 3 ++-
 7 files changed, 14 insertions(+), 7 deletions(-)

diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt
index e887f0178a..ad55513a48 100644
--- a/doc/src/Commands_pair.txt
+++ b/doc/src/Commands_pair.txt
@@ -80,6 +80,7 @@ OPT.
 "dpd/fdt/energy (k)"_pair_dpd_fdt.html,
 "dpd/tstat (go)"_pair_dpd.html,
 "dsmc"_pair_dsmc.html,
+"drip"_pair_drip.html,
 "eam (gikot)"_pair_eam.html,
 "eam/alloy (gikot)"_pair_eam.html,
 "eam/cd (o)"_pair_eam.html,
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index e97ef4b994..ec46b1a8b0 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -572,6 +572,7 @@ pair_dipole.html
 pair_dpd.html
 pair_dpd_fdt.html
 pair_dsmc.html
+pair_drip.html
 pair_eam.html
 pair_edip.html
 pair_eff.html
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 3a5d4accd5..6a28c5e064 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -50,11 +50,11 @@ calculating the normals.
 NOTE: This potential (ILP) is intended for interlayer interactions between two
 different layers of graphene, hexagonal boron nitride (h-BN) and their hetero-junction.
 To perform a realistic simulation, this potential must be used in combination with
-intra-layer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential.
-To keep the intra-layer properties unaffected, the interlayer interaction
+intralayer potential, such as "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential.
+To keep the intralayer properties unaffected, the interlayer interaction
 within the same layers should be avoided. Hence, each atom has to have a layer
 identifier such that atoms residing on the same layer interact via the
-appropriate intra-layer potential and atoms residing on different layers
+appropriate intralayer potential and atoms residing on different layers
 interact via the ILP. Here, the molecule id is chosen as the layer identifier,
 thus a data file with the "full" atom style is required to use this potential.
 
@@ -117,6 +117,7 @@ units, if your simulation does not use {metal} units.
 "pair_coeff"_pair_coeff.html,
 "pair_none"_pair_none.html,
 "pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style drip"_pair_drip.html,
 "pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html,
 "pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html,
 "pair_style pair_lebedeva_z"_pair_lebedeva_z.html,
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index 05effc5620..20ebe9a3b1 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -44,12 +44,12 @@ can be found in pair style "ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
 
 NOTE: This potential (ILP) is intended for interlayer interactions between two
 different layers of graphene. To perform a realistic simulation, this potential 
-must be used in combination with intra-layer potential, such as 
+must be used in combination with intralayer potential, such as 
 "AIREBO"_pair_airebo.html or "Tersoff"_pair_tersoff.html potential.
-To keep the intra-layer properties unaffected, the interlayer interaction
+To keep the intralayer properties unaffected, the interlayer interaction
 within the same layers should be avoided. Hence, each atom has to have a layer
 identifier such that atoms residing on the same layer interact via the
-appropriate intra-layer potential and atoms residing on different layers
+appropriate intralayer potential and atoms residing on different layers
 interact via the ILP. Here, the molecule id is chosen as the layer identifier,
 thus a data file with the "full" atom style is required to use this potential.
 
@@ -106,6 +106,7 @@ units.
 "pair_coeff"_pair_coeff.html,
 "pair_none"_pair_none.html,
 "pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style drip"_pair_drip.html,
 "pair_style pair_lebedeva_z"_pair_lebedeva_z.html,
 "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
 "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt
index aabb3460e7..c3132bb031 100644
--- a/doc/src/pair_kolmogorov_crespi_z.txt
+++ b/doc/src/pair_kolmogorov_crespi_z.txt
@@ -59,6 +59,7 @@ package"_Build_package.html doc page for more info.
 "pair_coeff"_pair_coeff.html,
 "pair_none"_pair_none.html,
 "pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style drip"_pair_drip.html,
 "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
 "pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
 "pair_style lebedeva/z"_pair_lebedeva_z.html
diff --git a/doc/src/pair_lebedeva_z.txt b/doc/src/pair_lebedeva_z.txt
index 9eab56d0d9..a05f5a3533 100644
--- a/doc/src/pair_lebedeva_z.txt
+++ b/doc/src/pair_lebedeva_z.txt
@@ -53,6 +53,7 @@ package"_Build_package.html doc page for more info.
 "pair_coeff"_pair_coeff.html,
 "pair_style none"_pair_none.html,
 "pair_style hybrid/overlay"_pair_hybrid.html,
+"pair_style drip"_pair_drip.html,
 "pair_style ilp/graphene/hbd"_pair_ilp_graphene_hbn.html,
 "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
 "pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html.
diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index f6fcd110d8..516c20b564 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -147,6 +147,7 @@ accelerated styles exist.
 "dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy
 "dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting
 "dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
+"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent inter-layer potential (DRIP)
 "eam"_pair_eam.html - embedded atom method (EAM)
 "eam/alloy"_pair_eam.html - alloy EAM
 "eam/cd"_pair_eam.html - concentration-dependent EAM
@@ -174,7 +175,7 @@ accelerated styles exist.
 "kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html - Kolmogorov-Crespi (KC) potential with no simplifications
 "kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html - Kolmogorov-Crespi (KC) potential with normals along z-axis
 "lcbop"_pair_lcbop.html - long-range bond-order potential (LCBOP)
-"lebedeva/z"_pair_lebedeva_z.html - Lebedeva inter-layer potential for graphene with normals along z-axis
+"lebedeva/z"_pair_lebedeva_z.html - Lebedeva interlayer potential for graphene with normals along z-axis
 "lennard/mdf"_pair_mdf.html - LJ potential in A/B form with a taper function
 "line/lj"_pair_line_lj.html - LJ potential between line segments
 "list"_pair_list.html - potential between pairs of atoms explicitly listed in an input file

From 0a4b0cf01909c3f9a1302fd4e42c42ea5eba3e77 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 May 2019 09:20:10 -0400
Subject: [PATCH 118/311] add pair style drip to .gitignore

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

diff --git a/src/.gitignore b/src/.gitignore
index 27f4f8a64c..3702c5ad18 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -782,6 +782,8 @@
 /pair_dpd_mt.h
 /pair_dsmc.cpp
 /pair_dsmc.h
+/pair_drip.cpp
+/pair_drip.h
 /pair_eam.cpp
 /pair_eam.h
 /pair_eam_alloy.cpp

From f163d7dc9b8a779bb486b2ff162e529d86b76b7c Mon Sep 17 00:00:00 2001
From: Mingjian Wen <wenxx151@umn.edu>
Date: Sun, 5 May 2019 08:56:15 -0500
Subject: [PATCH 119/311] typo fix

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

diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt
index 516c20b564..ea0c029321 100644
--- a/doc/src/pair_style.txt
+++ b/doc/src/pair_style.txt
@@ -147,7 +147,7 @@ accelerated styles exist.
 "dpd/fdt/energy"_pair_dpd_fdt.html - DPD for constant energy and enthalpy
 "dpd/tstat"_pair_dpd.html - pair-wise DPD thermostatting
 "dsmc"_pair_dsmc.html - Direct Simulation Monte Carlo (DSMC)
-"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent inter-layer potential (DRIP)
+"drip"_pair_drip.html - Dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
 "eam"_pair_eam.html - embedded atom method (EAM)
 "eam/alloy"_pair_eam.html - alloy EAM
 "eam/cd"_pair_eam.html - concentration-dependent EAM

From da6e576ffd0eee5c99d87b684b8322e52c8197dc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 May 2019 10:17:45 -0400
Subject: [PATCH 120/311] silence warnings about unused variables and
 parameters, minor tweaks

---
 src/USER-MISC/pair_drip.cpp | 21 ++++++++-------------
 src/USER-MISC/pair_drip.h   |  8 ++++----
 2 files changed, 12 insertions(+), 17 deletions(-)

diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 8922594c79..118c033b5c 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Mingjian Wen (University of Minnesota)
-   e-mail: wenxx151@umn.edu
+   e-mail: wenxx151@umn.edu, wenxx151@gmail.com
 
    This implements the DRIP model as described in
    M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor,
@@ -115,7 +115,7 @@ void PairDRIP::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairDRIP::settings(int narg, char **arg)
+void PairDRIP::settings(int narg, char ** /* arg */)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
   if (strcmp(force->pair_style,"hybrid/overlay")!=0)
@@ -351,9 +351,8 @@ void PairDRIP::read_file(char *filename)
 
 void PairDRIP::compute(int eflag, int vflag)
 {
-  int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll;
-  tagint itag,jtag;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,r,rsq;
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,rsq;
   int *ilist,*jlist,*numneigh,**firstneigh;
 
   double ni[DIM];
@@ -365,7 +364,6 @@ void PairDRIP::compute(int eflag, int vflag)
   double **x = atom->x;
   double **f = atom->f;
   int *type = atom->type;
-  tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
 
@@ -381,7 +379,6 @@ void PairDRIP::compute(int eflag, int vflag)
     if (nearest3neigh[i][0] == -1) {
       continue;
     }
-    itag = tag[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -401,7 +398,6 @@ void PairDRIP::compute(int eflag, int vflag)
         continue;
       }
       jtype = map[type[j]];
-      jtag = tag[j];
 
       delx = x[j][0] - xtmp;
       dely = x[j][1] - ytmp;
@@ -417,7 +413,7 @@ void PairDRIP::compute(int eflag, int vflag)
         double fj[DIM] = {0., 0., 0.};
         double rvec[DIM] = {delx, dely, delz};
 
-        double phi_attr = calc_attractive(i,j,p, rsq, rvec, fi, fj);
+        double phi_attr = calc_attractive(p, rsq, rvec, fi, fj);
 
         double phi_repul = calc_repulsive(i, j, p, rsq, rvec,
             ni, dni_dri, dni_drnb1, dni_drnb2, dni_drnb3, fi, fj);
@@ -457,8 +453,8 @@ if (vflag_fdotr)
    Attractive part, i.e. the r^(-6) part
 ------------------------------------------------------------------------- */
 
-double PairDRIP::calc_attractive(int const i, int const j, Param& p,
-    double const rsq, double const *rvec, double *const fi, double *const fj)
+double PairDRIP::calc_attractive(Param& p, double const rsq, double const *rvec,
+                                 double *const fi, double *const fj)
 {
   double const z0 = p.z0;
   double const A = p.A;
@@ -617,7 +613,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,
 
 void PairDRIP::find_nearest3neigh()
 {
-  int i, j, ii, jj, n, allnum, inum, jnum, itype, jtype, size;
+  int i, j, ii, jj, allnum, inum, jnum, itype, jtype, size;
   double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -644,7 +640,6 @@ void PairDRIP::find_nearest3neigh()
       memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh");
     }
 
-    n = 0;
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 3035d88ad8..0a8f90dfc2 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -70,8 +70,8 @@ protected:
   void allocate();
 
   // DRIP specific functions
-  double calc_attractive(int const, int const, Param&, double const,
-      double const *, double *const, double *const);
+  double calc_attractive(Param&, double const, double const *,
+                         double *const, double *const);
 
   double calc_repulsive(int const, int const, Param&, double const,
       double const *, double const *, V3 const *, V3 const *, V3 const *,
@@ -105,12 +105,12 @@ protected:
       double *const, V3 *const, V3 *const, V3 *const);
 
   // inline functions
-  inline double dot(double const *x, double const *y)
+  inline double dot(double const *x, double const *y) const
   {
     return x[0]*y[0]+x[1]*y[1]+x[2]*y[2];
   }
 
-  inline void mat_dot_vec(V3 const *X, double const *y, double *const z)
+  inline void mat_dot_vec(V3 const *X, double const *y, double *const z) const
   {
     for (int k = 0; k < 3; k++) {
       z[k] = X[k][0]*y[0]+X[k][1]*y[1]+X[k][2]*y[2];

From bac8b267dfa165a884ff32a353d54f1d51776f33 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 5 May 2019 10:26:27 -0400
Subject: [PATCH 121/311] make sure fix deform related variables are always
 initialized to avoid issues with the DomainOMP class.

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

diff --git a/src/domain.cpp b/src/domain.cpp
index 86c4eb2c02..4f23423ae8 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -57,6 +57,7 @@ Domain::Domain(LAMMPS *lmp) : Pointers(lmp)
 {
   box_exist = 0;
   box_change = 0;
+  deform_flag = deform_vremap = deform_groupbit = 0;
 
   dimension = 3;
   nonperiodic = 0;

From 1d1611ce44d0745c1a90c850af42b0505a10370b Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Tue, 7 May 2019 15:35:37 -0500
Subject: [PATCH 122/311] init del3 to silence valgrind errors

---
 src/USER-MISC/pair_e3b.cpp | 10 ++++++++++
 1 file changed, 10 insertions(+)

diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 5e60ac956b..ba65e1eb8f 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -357,6 +357,16 @@ void PairE3B::allocateE3B()
   memory->create(fpair3,pairmax,NUMO,NUMH    ,"pair:fpair3");
   memory->create(del3  ,pairmax,NUMO,NUMH,DIM,"pair:del3");
 
+  //set del3 to zero to silence valgrind memcheck errors
+  //don't need to do this in every call to compute() because we set
+  //exps and fpair3 to zero, and all uses of del3 are multiplied by one of those
+  int ii,jj,kk,ll;
+  for (ii=0; ii<pairmax; ii++)
+    for (jj=0; jj<NUMO; jj++)
+      for (kk=0; kk<NUMH; kk++)
+	for (ll=0; ll<DIM; ll++)
+	  del3[ii][jj][kk][ll] = 0.0;
+
   natoms=atom->natoms;
   maxID=find_maxID();
   if (!natoms)

From 6c3cae88230f63060b469d5cdb666fcdaceb4e4b Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Tue, 7 May 2019 15:37:45 -0500
Subject: [PATCH 123/311] remove unused vars

---
 src/USER-MISC/pair_e3b.cpp | 7 +------
 1 file changed, 1 insertion(+), 6 deletions(-)

diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index ba65e1eb8f..d6ed8f8cf2 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -85,7 +85,6 @@ PairE3B::~PairE3B()
 void PairE3B::compute(int eflag, int vflag)
 {
   int i,j,k,h,ii,jj,hh,kk,inum,jnum,otherO;
-  tagint itag,jtag;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,rsq,tmpexp;
   double fxtmp,fytmp,fztmp,fix,fiy,fiz;
   double delxh,delyh,delzh,rsqh,tmpr;
@@ -122,7 +121,6 @@ void PairE3B::compute(int eflag, int vflag)
     if (type[i]!=typeO)
       continue;
 
-    itag = tag[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -139,7 +137,6 @@ void PairE3B::compute(int eflag, int vflag)
       if (type[j]!=typeO)
         continue;
 
-      jtag = tag[j];
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
@@ -480,9 +477,7 @@ void PairE3B::init_style()
     error->all(FLERR,"Pair style E3B requires newton pair on");
 
   // need a half neighbor list
-  int irequest = neighbor->request(this,instance_me);
-  //don't need this, half is default
-  //neighbor->requests[irequest]->half = 0;
+  neighbor->request(this,instance_me);
 
   if (!force->pair_match("tip4p",false,0))
     if (comm->me==0) error->warning(FLERR,"E3B pair_style is designed for use with hybrid/overlay tip4p style");

From 12f8834b806eefa86b72df95ca6b8abd8a6ab9d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 May 2019 19:26:57 -0400
Subject: [PATCH 124/311] correction of the incomplete implementation warning
 in write_coeff

---
 doc/src/write_coeff.txt | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/doc/src/write_coeff.txt b/doc/src/write_coeff.txt
index 5dc4b331de..74d19b5c3d 100644
--- a/doc/src/write_coeff.txt
+++ b/doc/src/write_coeff.txt
@@ -26,11 +26,9 @@ coefficients in a way, that it can be read by LAMMPS with the
 option of "write_data"_write_data.html this can be used to move
 the Coeffs sections from a data file into a separate file.
 
-NOTE: The write_coeff command is not yet fully implemented in two
-respects.  First, some pair styles do not yet write their coefficient
-information into the coeff file.  This means you will need to specify
-that information in your input script that reads the data file, via
-the "pair_coeff"_pair_coeff.html command.
+NOTE: The write_coeff command is not yet fully implemented as
+some pair styles do not output their coefficient information.
+This means you will need to add/copy this information manually.
 
 :line
 

From 8c193b8c426bffce94ae58cd280f4ae100f5db68 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 May 2019 19:28:19 -0400
Subject: [PATCH 125/311] add support for write_data/write_coeff to pair style
 lj/mdf

---
 src/USER-MISC/pair_lj_mdf.cpp | 23 +++++++++++++++++++++++
 src/USER-MISC/pair_lj_mdf.h   |  2 ++
 2 files changed, 25 insertions(+)

diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp
index ca0118ffb0..06fd0fcb7e 100644
--- a/src/USER-MISC/pair_lj_mdf.cpp
+++ b/src/USER-MISC/pair_lj_mdf.cpp
@@ -349,6 +349,29 @@ void PairLJMDF::read_restart_settings(FILE *fp)
   MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
 }
 
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJMDF::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g\n",i,epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJMDF::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",
+              i,j,epsilon[i][j],sigma[i][j],
+              cut_inner[i][j],cut[i][j]);
+}
+
 /* ---------------------------------------------------------------------- */
 
 double PairLJMDF::single(int /*i*/, int /*j*/, int itype, int jtype,
diff --git a/src/USER-MISC/pair_lj_mdf.h b/src/USER-MISC/pair_lj_mdf.h
index c6236a923c..6ce6fdda2c 100644
--- a/src/USER-MISC/pair_lj_mdf.h
+++ b/src/USER-MISC/pair_lj_mdf.h
@@ -37,6 +37,8 @@ class PairLJMDF : public Pair {
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
   double single(int, int, int, int, double, double, double, double &);
   void *extract(const char *, int &);
 

From 45e6ed018e1eef09997fba7b0d0c2d5d25a83045 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 May 2019 19:45:13 -0400
Subject: [PATCH 126/311] correct formula for lennard/mdf potential

---
 doc/src/Eqs/pair_mdf-6.jpg | Bin 2407 -> 2519 bytes
 doc/src/Eqs/pair_mdf-6.tex |   4 ++--
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/Eqs/pair_mdf-6.jpg b/doc/src/Eqs/pair_mdf-6.jpg
index 54a08b25d6ee7ac64d947c8ee8f90cadc0d210c1..60bd7e3a9ea4d51829edb3f3d1b54adaac26d96d 100644
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diff --git a/doc/src/Eqs/pair_mdf-6.tex b/doc/src/Eqs/pair_mdf-6.tex
index 9f25e09bc7..b80f6f69b5 100644
--- a/doc/src/Eqs/pair_mdf-6.tex
+++ b/doc/src/Eqs/pair_mdf-6.tex
@@ -1,9 +1,9 @@
 \documentclass[12pt]{article}
-
+\pagestyle{empty}
 \begin{document}
 
 $$
-   E(r) = \frac{A}{r^{12}} - \frac{A}{r^{6}}
+   E(r) = \frac{A}{r^{12}} - \frac{B}{r^{6}}
 $$
 
 \end{document}

From 711cd4122fe0c561b445d52206f94c6d6e7efac3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 7 May 2019 19:52:00 -0400
Subject: [PATCH 127/311] corrections to documentation and implementation of
 pair styles lj/mdf, buck/mdf, and lennard/mdf

---
 doc/src/pair_mdf.txt               | 68 ++++++++++++++----------------
 src/USER-MISC/pair_buck_mdf.cpp    | 40 +-----------------
 src/USER-MISC/pair_lennard_mdf.cpp |  8 +---
 src/USER-MISC/pair_lj_mdf.cpp      |  4 +-
 4 files changed, 37 insertions(+), 83 deletions(-)

diff --git a/doc/src/pair_mdf.txt b/doc/src/pair_mdf.txt
index 8a1551dded..44c9e7f67d 100644
--- a/doc/src/pair_mdf.txt
+++ b/doc/src/pair_mdf.txt
@@ -30,16 +30,16 @@ args = list of arguments for a particular style :l
 [Examples:]
 
 pair_style lj/mdf 2.5 3.0
-pair_coeff * * 1 1
-pair_coeff 1 1 1 1.1 2.8 3.0 3.2 :pre
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 1.1 2.8 3.0 3.2 :pre
 
 pair_style buck 2.5 3.0
 pair_coeff * * 100.0 1.5 200.0
 pair_coeff * * 100.0 1.5 200.0 3.0 3.5 :pre
 
 pair_style lennard/mdf 2.5 3.0
-pair_coeff * * 1 1
-pair_coeff 1 1 1 1.1 2.8 3.0 3.2 :pre
+pair_coeff * * 1.0 1.0
+pair_coeff 1 1 1021760.3664 2120.317338 3.0 3.2 :pre
 
 [Description:]
 
@@ -69,11 +69,12 @@ standard 12-6 Lennard-Jones written in the epsilon/sigma form:
 
 :c,image(Eqs/pair_mdf-4.jpg)
 
-The following coefficients must be defined for each pair of atoms
-types via the pair_coeff command as in the examples above, or in the
-data file or restart files read by the "read_data"_read_data.html or
-"read_restart commands"_read_restart.html, or by mixing as described
-below:
+Either the first two or all of the following coefficients must be
+defined for each pair of atoms types via the pair_coeff command as
+in the examples above, or in the data file read by the
+"read_data"_read_data.html. The two cutoffs default to the global
+values and epsilon and sigma can also be determined by mixing as
+described below:
 
 epsilon (energy units)
 sigma (distance units)
@@ -83,7 +84,9 @@ r_{cut} (distance units) :ul
 :line
 
 For the {buck/mdf} pair_style, the potential energy, {E(r)}, is the
-standard Buckingham potential:
+standard Buckingham potential with three required coefficients.
+The two cutoffs can be omitted and default to the corresponding
+global values:
 
 :c,image(Eqs/pair_mdf-5.jpg)
 
@@ -91,19 +94,20 @@ A (energy units)
 \rho (distance units)
 C (energy-distance^6 units)
 r_m (distance units)
-r_{cut}$ (distance units) :ul
+r_{cut} (distance units) :ul
 
 :line
 
 For the {lennard/mdf} pair_style, the potential energy, {E(r)}, is the
-standard 12-6 Lennard-Jones written in the $A/B$ form:
+standard 12-6 Lennard-Jones written in the A/B form:
 
 :c,image(Eqs/pair_mdf-6.jpg)
 
 The following coefficients must be defined for each pair of atoms
 types via the pair_coeff command as in the examples above, or in the
-data file or restart files read by the read_data or read_restart
-commands, or by mixing as described below:
+data file read by the read_data commands, or by mixing as described below.
+The two cutoffs default to their global values and must be either both
+given or both left out:
 
 A (energy-distance^12 units)
 B (energy-distance^6 units)
@@ -115,33 +119,23 @@ r_{cut} (distance units) :ul
 [Mixing, shift, table, tail correction, restart, rRESPA info]:
 
 For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distance for all of the lj/cut pair styles can be mixed.
+and cutoff distances for the lj/mdf pair style can be mixed.
 The default mix value is {geometric}.  See the "pair_modify" command
-for details.
+for details. The other two pair styles buck/mdf and lennard/mdf do not
+support mixing, so all I,J pairs of coefficients must be specified
+explicitly.
 
-All of the {lj/cut} pair styles support the
-"pair_modify"_pair_modify.html shift option for the energy of the
-Lennard-Jones portion of the pair interaction.
+None of the lj/mdf, buck/mdf, or lennard/mdf pair styles supports
+the "pair_modify"_pair_modify.html shift option or long-range
+tail corrections to pressure and energy.
 
-The {lj/cut/coul/long} and {lj/cut/tip4p/long} pair styles support the
-"pair_modify"_pair_modify.html table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.
+These styles write their information to "binary restart
+files"_restart.html, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
 
-All of the {lj/cut} pair styles support the
-"pair_modify"_pair_modify.html tail option for adding a long-range
-tail correction to the energy and pressure for the Lennard-Jones
-portion of the pair interaction.
-
-All of the {lj/cut} pair styles write their information to "binary
-restart files"_restart.html, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-
-The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the
-{inner}, {middle}, and {outer} keywords of the "run_style
-respa"_run_style.html command, meaning the pairwise forces can be
-partitioned by distance at different levels of the rRESPA hierarchy.
-The other styles only support the {pair} keyword of run_style respa.
-See the "run_style"_run_style.html command for details.
+These styles can only be used via the {pair} keyword of the "run_style
+respa"_run_style.html command.  They do not support the {inner},
+{middle}, {outer} keywords.
 
 :line
 
diff --git a/src/USER-MISC/pair_buck_mdf.cpp b/src/USER-MISC/pair_buck_mdf.cpp
index b5e81417ee..afd15d7fdb 100644
--- a/src/USER-MISC/pair_buck_mdf.cpp
+++ b/src/USER-MISC/pair_buck_mdf.cpp
@@ -52,7 +52,6 @@ PairBuckMDF::~PairBuckMDF()
     memory->destroy(rhoinv);
     memory->destroy(buck1);
     memory->destroy(buck2);
-    memory->destroy(offset);
   }
 }
 
@@ -177,7 +176,6 @@ void PairBuckMDF::allocate()
   memory->create(rhoinv,n+1,n+1,"pair:rhoinv");
   memory->create(buck1,n+1,n+1,"pair:buck1");
   memory->create(buck2,n+1,n+1,"pair:buck2");
-  memory->create(offset,n+1,n+1,"pair:offset");
 }
 
 /* ----------------------------------------------------------------------
@@ -207,7 +205,8 @@ void PairBuckMDF::settings(int narg, char **arg)
 
 void PairBuckMDF::coeff(int narg, char **arg)
 {
-  if (narg != 5 && narg != 7) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (narg != 5 && narg != 7)
+    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -258,11 +257,6 @@ double PairBuckMDF::init_one(int i, int j)
   buck1[i][j] = a[i][j]/rho[i][j];
   buck2[i][j] = 6.0*c[i][j];
 
-  if (offset_flag && (cut[i][j] > 0.0)) {
-    double rexp = exp(-cut[i][j]/rho[i][j]);
-    offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0);
-  } else offset[i][j] = 0.0;
-
   cut_inner[j][i] = cut_inner[i][j];
   cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j];
   cut_inner_sq[j][i] = cut_inner_sq[i][j];
@@ -272,36 +266,6 @@ double PairBuckMDF::init_one(int i, int j)
   rhoinv[j][i] = rhoinv[i][j];
   buck1[j][i] = buck1[i][j];
   buck2[j][i] = buck2[i][j];
-  offset[j][i] = offset[i][j];
-
-  // compute I,J contribution to long-range tail correction
-  // count total # of atoms of type I and J via Allreduce
-
-  if (tail_flag) {
-    int *type = atom->type;
-    int nlocal = atom->nlocal;
-
-    double count[2],all[2];
-    count[0] = count[1] = 0.0;
-    for (int k = 0; k < nlocal; k++) {
-      if (type[k] == i) count[0] += 1.0;
-      if (type[k] == j) count[1] += 1.0;
-    }
-    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
-
-    double rho1 = rho[i][j];
-    double rho2 = rho1*rho1;
-    double rho3 = rho2*rho1;
-    double rc = cut[i][j];
-    double rc2 = rc*rc;
-    double rc3 = rc2*rc;
-    etail_ij = 2.0*MY_PI*all[0]*all[1]*
-      (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) -
-       c[i][j]/(3.0*rc3));
-    ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]*
-      (-a[i][j]*exp(-rc/rho1)*
-       (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3);
-  }
 
   return cut[i][j];
 }
diff --git a/src/USER-MISC/pair_lennard_mdf.cpp b/src/USER-MISC/pair_lennard_mdf.cpp
index b51639e80e..e2e81e4943 100644
--- a/src/USER-MISC/pair_lennard_mdf.cpp
+++ b/src/USER-MISC/pair_lennard_mdf.cpp
@@ -251,13 +251,7 @@ void PairLJ_AB_MDF::coeff(int narg, char **arg)
 
 double PairLJ_AB_MDF::init_one(int i, int j)
 {
-  if (setflag[i][j] == 0) {
-    aparm[i][j] = mix_energy(aparm[i][i],aparm[j][j],
-                               bparm[i][i],bparm[j][j]);
-    bparm[i][j] = mix_distance(bparm[i][i],bparm[j][j]);
-    cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
-    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
-  }
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
 
   cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j];
 
diff --git a/src/USER-MISC/pair_lj_mdf.cpp b/src/USER-MISC/pair_lj_mdf.cpp
index 06fd0fcb7e..cfe125f21f 100644
--- a/src/USER-MISC/pair_lj_mdf.cpp
+++ b/src/USER-MISC/pair_lj_mdf.cpp
@@ -33,7 +33,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJMDF::PairLJMDF(LAMMPS *lmp) : Pair(lmp) {}
+PairLJMDF::PairLJMDF(LAMMPS *lmp) : Pair(lmp) {
+  writedata = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 

From da75fc3eaafd7117003b0ad6f6dfb0771b0b1620 Mon Sep 17 00:00:00 2001
From: Steven Strong <strong1@uchicago.edu>
Date: Wed, 8 May 2019 09:05:09 -0500
Subject: [PATCH 128/311] incorporate compute_pe_e3b into compute_pair

---
 doc/src/Commands_compute.txt       |  1 -
 doc/src/compute.txt                |  1 -
 doc/src/compute_pe_e3b.txt         | 60 ---------------------
 doc/src/computes.txt               |  1 -
 doc/src/pair_e3b.txt               |  6 +--
 examples/USER/e3b/README           |  2 +-
 examples/USER/e3b/in.e3b-tip4p2005 |  4 +-
 src/.gitignore                     |  7 +--
 src/USER-MISC/README               |  1 -
 src/USER-MISC/compute_pe_e3b.cpp   | 86 ------------------------------
 src/USER-MISC/compute_pe_e3b.h     | 45 ----------------
 src/USER-MISC/pair_e3b.cpp         | 14 +++--
 src/USER-MISC/pair_e3b.h           |  6 ---
 13 files changed, 19 insertions(+), 215 deletions(-)
 delete mode 100644 doc/src/compute_pe_e3b.txt
 delete mode 100644 src/USER-MISC/compute_pe_e3b.cpp
 delete mode 100644 src/USER-MISC/compute_pe_e3b.h

diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt
index e36234a306..f566702609 100644
--- a/doc/src/Commands_compute.txt
+++ b/doc/src/Commands_compute.txt
@@ -91,7 +91,6 @@ KOKKOS, o = USER-OMP, t = OPT.
 "pe/atom"_compute_pe_atom.html,
 "pe/mol/tally"_compute_tally.html,
 "pe/tally"_compute_tally.html,
-"pe/e3b"_compute_pe_e3b.html,
 "plasticity/atom"_compute_plasticity_atom.html,
 "pressure"_compute_pressure.html,
 "pressure/cylinder"_compute_pressure_cylinder.html,
diff --git a/doc/src/compute.txt b/doc/src/compute.txt
index 047d838b2d..87dbee57d6 100644
--- a/doc/src/compute.txt
+++ b/doc/src/compute.txt
@@ -240,7 +240,6 @@ compute"_Commands_compute.html doc page are followed by one or more of
 "pe/atom"_compute_pe_atom.html - potential energy for each atom
 "pe/mol/tally"_compute_tally.html -
 "pe/tally"_compute_tally.html -
-"pe/e3b"_compute_pe_e3b.html - potential energy from pair_style e3b
 "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom
 "pressure"_compute_pressure.html - total pressure and pressure tensor
 "pressure/cylinder"_compute_pressure_cylinder.html -
diff --git a/doc/src/compute_pe_e3b.txt b/doc/src/compute_pe_e3b.txt
deleted file mode 100644
index 8fdfd6c1c6..0000000000
--- a/doc/src/compute_pe_e3b.txt
+++ /dev/null
@@ -1,60 +0,0 @@
-"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
-
-:link(lws,http://lammps.sandia.gov)
-:link(ld,Manual.html)
-:link(lc,Commands_all.html)
-
-:line
-
-compute pe/e3b command :h3
-
-[Syntax:]
-
-compute ID group-ID pe/e3b :pre
-
-ID, group-ID are documented in "compute"_compute.html command
-pe/e3b = style name of this compute command :ul
-
-[Examples:]
-
-compute 1 all pe/e3b :pre
-
-[Description:]
-
-Define a computation that calculates the contribution of "pair_style e3b"_pair_e3b.html to the potential energy.
-The specified group must be "all".
-See the "compute pe/atom"_compute_pe_atom.html command if you want per-atom
-energies.
-These per-atom values could be summed for a group of atoms via the "compute reduce"_compute_reduce.html command.
-
-The "pair_style e3b"_pair_e3b.html potential is composed of 4 terms.
-This compute calculates the total e3b contribution to the energy as well as each of the four terms.
-The four terms are stored as a 4-element vector in the order pe_Ea, pe_Eb, pe_Ec, pe_E2.
-See "pair_style e3b"_pair_e3b.html for more details, and an example script can be found in the examples/USER/e3b directory.
-
-:line
-
-[Output info:]
-
-This compute calculates a global scalar (the total e3b energy) and a global
-vector of length 4 (the four energy terms), which can be accessed by indices
-1-4.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the "Howto
-output"_Howto_output.html doc page for an overview of LAMMPS output
-options.
-
-The scalar and vector values calculated by this compute are
-"extensive" and in energy
-"units"_units.html.
-
-[Restrictions:]
-
-This compute must be used with "pair_style e3b"_pair_e3b.html.
-
-[Related commands:]
-
-"pair_style e3b"_pair_e3b.html,
-"compute pe"_compute_pe.html,
-"compute pe/atom"_compute_pe_atom.html
-
-[Default:] none
diff --git a/doc/src/computes.txt b/doc/src/computes.txt
index eefbe5116c..926b8da222 100644
--- a/doc/src/computes.txt
+++ b/doc/src/computes.txt
@@ -66,7 +66,6 @@ Computes :h1
    compute_pair_local
    compute_pe
    compute_pe_atom
-   compute_pe_e3b
    compute_plasticity_atom
    compute_pressure
    compute_pressure_cylinder
diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt
index b9e6ea2ace..fe4349a57d 100644
--- a/doc/src/pair_e3b.txt
+++ b/doc/src/pair_e3b.txt
@@ -86,8 +86,8 @@ This estimate defaults to 10 and can be changed using the {neigh} keyword, which
 If the neigh setting is too small, the simulation will fail with the error "neigh is too small".
 If the neigh setting is too large, the pair style will use more memory than necessary.
 
-This pair style makes 4 different contributions to the potential energy from the E2, Ea, Eb, and Ec terms above.
-The value of each of these terms can be computed using "compute pe/e3b"_compute_pe_e3b.html.
+This pair style tallies a breakdown of the total E3B potential energy into sub-categories, which can be accessed via the "compute pair"_compute_pair.html command as a vector of values of length 4.
+The 4 values correspond to the terms in the first equation above: the E2 term, the Ea term, the Eb term, and the Ec term.
 
 See the examples/USER/e3b directory for a complete example script.
 
@@ -124,7 +124,7 @@ The {preset} keyword currently only works with real, metal, si, and cgs "units"_
 
 [Related commands:]
 
-"pair_coeff"_pair_coeff.html, "compute pe/e3b"_compute_pe_e3b.html
+"pair_coeff"_pair_coeff.html, "compute pair"_compute_pair.html
 
 [Default:]
 
diff --git a/examples/USER/e3b/README b/examples/USER/e3b/README
index 9dd4c284d6..8ef1a54fa2 100644
--- a/examples/USER/e3b/README
+++ b/examples/USER/e3b/README
@@ -1,6 +1,6 @@
 The input script in.lammps simulates bulk water using the 2015 E3B potential.
 
-This script also demonstrates the use of compute pe/e3b to calculate the
+This script also demonstrates the use of compute pair to calculate the
 potential energy contribution of the e3b pair style. These potential energy
 contributions can be found in the output file e3b.txt. See the LAMMPS
 documentation for more details.
diff --git a/examples/USER/e3b/in.e3b-tip4p2005 b/examples/USER/e3b/in.e3b-tip4p2005
index 64b82046a6..ffb03969d2 100644
--- a/examples/USER/e3b/in.e3b-tip4p2005
+++ b/examples/USER/e3b/in.e3b-tip4p2005
@@ -74,9 +74,9 @@ velocity 	all create ${myT} 15856 dist gaussian rot yes mom yes
 run		0
 velocity	all scale ${myT}
 
-compute    	e3b all pe/e3b
+compute    	e3b all pair e3b
 fix		e3b all ave/time 1 1 ${thermo_rate} c_e3b c_e3b[*] &
-		file e3b.txt title2 "step pe_e3b pe_ea pe_eb pe_ec pe_e2"
+		file e3b.txt title2 "step pe_e3b pe_e2 pe_ea pe_eb pe_ec"
 
 #############################################################################
 #equilibrate bulk water at NVT
diff --git a/src/.gitignore b/src/.gitignore
index 3a6acbd871..54ca4549df 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -309,8 +309,6 @@
 /compute_meso_t_atom.h
 /compute_msd_nongauss.cpp
 /compute_msd_nongauss.h
-/compute_pe_e3b.cpp
-/compute_pe_e3b.h
 /compute_pe_tally.cpp
 /compute_pe_tally.h
 /compute_plasticity_atom.cpp
@@ -794,6 +792,10 @@
 /pair_eam_cd.h
 /pair_eam_fs.cpp
 /pair_eam_fs.h
+/fix_electron_stopping.cpp
+/fix_electron_stopping.h
+/pair_lebedeva_z.cpp
+/pair_lebedeva_z.h
 /pair_lj_expand_coul_long.cpp
 /pair_lj_expand_coul_long.h
 /pair_edip.cpp
@@ -1242,4 +1244,3 @@
 /pair_smtbq.h
 /pair_vashishta*.cpp
 /pair_vashishta*.h
-
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 2107242826..a3fb40e26e 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -29,7 +29,6 @@ bond_style harmonic/shift/cut, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
 compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007
 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013
 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017
-compute pe/e3b, Steven Strong (U Chicago), stevene.strong at gmail dot com, 16 Apr 19
 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018
 compute pressure/cylinder, Cody K. Addington (NCSU), , 2 Oct 2018
 compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18
diff --git a/src/USER-MISC/compute_pe_e3b.cpp b/src/USER-MISC/compute_pe_e3b.cpp
deleted file mode 100644
index c2d63e074e..0000000000
--- a/src/USER-MISC/compute_pe_e3b.cpp
+++ /dev/null
@@ -1,86 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-
-   contributing author: Steven E Strong
-   stevene.strong at gmail dot com
-------------------------------------------------------------------------- */
-
-#include "compute_pe_e3b.h"
-#include "pair_e3b.h"
-
-#include "pair.h"
-#include "update.h"
-#include "error.h"
-#include "force.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputePEE3B::ComputePEE3B(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), e3b(NULL)
-{
-  //        0  1   2
-  //compute ID grp pe/e3b
-  if (narg != 3) error->all(FLERR,"Illegal compute pe/e3b command");
-
-  scalar_flag = 1;
-  vector_flag = 1;
-  size_vector = 4; //etotA,etotB,etotC,etot2
-  extvector = extscalar = 1;
-  timeflag = 1;
-
-  peflag = 1;                   // we need Pair::ev_tally() to be run
-
-  invoked_vector = invoked_scalar = -1;
-  vector = new double[size_vector];
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputePEE3B::~ComputePEE3B()
-{
-  delete[] vector;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePEE3B::init() {
-  Pair *pair = force->pair_match("e3b",false,0);
-  if (pair==NULL)
-    error->all(FLERR,"This compute must be used with pair_style e3b");
-
-  e3b = (PairE3B *) pair;
-  if (e3b==NULL)
-    error->all(FLERR,"something went wrong");
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputePEE3B::compute_vector()
-{
-  invoked_vector = update->ntimestep;
-  if (update->eflag_global != invoked_scalar)
-    error->all(FLERR,"Energy was not tallied on needed timestep");
-
-  // sum energies across procs
-  MPI_Allreduce(e3b->etot,vector,4,MPI_DOUBLE,MPI_SUM,world);
-}
-
-double ComputePEE3B::compute_scalar() {
-  invoked_scalar = update->ntimestep;
-  if (invoked_scalar != invoked_vector)
-    compute_vector();
-
-  scalar = vector[0]+vector[1]+vector[2]+vector[3];
-  return scalar;
-}
diff --git a/src/USER-MISC/compute_pe_e3b.h b/src/USER-MISC/compute_pe_e3b.h
deleted file mode 100644
index a23c48b38d..0000000000
--- a/src/USER-MISC/compute_pe_e3b.h
+++ /dev/null
@@ -1,45 +0,0 @@
-/* -*- c++ -*- ----------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   http://lammps.sandia.gov, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#ifdef COMPUTE_CLASS
-
-ComputeStyle(pe/e3b,ComputePEE3B)
-
-#else
-
-#ifndef LMP_COMPUTE_PEE3B_H
-#define LMP_COMPUTE_PEE3B_H
-
-#include "compute.h"
-
-namespace LAMMPS_NS {
-
-class ComputePEE3B : public Compute {
-
- public:
-  ComputePEE3B(class LAMMPS *, int, char **);
-  virtual ~ComputePEE3B();
-
-  void init();
-
-  double compute_scalar();
-  void   compute_vector();
-
- private:
-  class PairE3B *e3b;
-};
-
-}
-
-#endif
-#endif
diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index d6ed8f8cf2..1be5f5100d 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -48,6 +48,8 @@ PairE3B::PairE3B(LAMMPS *lmp) : Pair(lmp),pairPerAtom(10)
   single_enable = 0;
   restartinfo = 0;
   one_coeff = 1;
+  nextra=4;       //store and tally pot energy terms eA, eB, eC, and e2
+  pvector = new double[nextra];
 
   allocatedE3B = false;
   pairO  = NULL;
@@ -78,6 +80,8 @@ PairE3B::~PairE3B()
     memory->destroy(fpair3);
     memory->destroy(sumExp);
   }
+
+  delete[] pvector;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +103,7 @@ void PairE3B::compute(int eflag, int vflag)
   memset(sumExp,0.0,nbytes);
 
   evdwl = 0.0;
-  etot[0]=etot[1]=etot[2]=etot[3]=0.0;
+  pvector[0]=pvector[1]=pvector[2]=pvector[3]=0.0;
   if (eflag || vflag) ev_setup(eflag,vflag);
   else evflag = vflag_fdotr = 0;
 
@@ -161,7 +165,7 @@ void PairE3B::compute(int eflag, int vflag)
 
 	if (evflag) {
 	  ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz);
-	  etot[3] += tmpexp;
+	  pvector[0] += tmpexp;
 	}
       } //end if rsq<rc2sq
 
@@ -282,7 +286,7 @@ void PairE3B::compute(int eflag, int vflag)
 	  evdwl = partA*exps[ii][kk][hh]*0.5; //mult by exp on this H
 	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
 		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  etot[0] += evdwl;
+	  pvector[1] += evdwl;
 	}
 
 	//type B
@@ -302,7 +306,7 @@ void PairE3B::compute(int eflag, int vflag)
 	  evdwl = partB*exps[ii][kk][hh]*0.5; //mult by exp on this H
 	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
 		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  etot[1] += evdwl;
+	  pvector[2] += evdwl;
 	}
 
 	//type C
@@ -322,7 +326,7 @@ void PairE3B::compute(int eflag, int vflag)
 	  evdwl = partC*exps[ii][kk][hh]*0.5; //mult by exp on this H
 	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
 		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  etot[2] += evdwl;
+	  pvector[3] += evdwl;
 	}
       } //end for hh in NUMH
     } //end for kk in NUMO
diff --git a/src/USER-MISC/pair_e3b.h b/src/USER-MISC/pair_e3b.h
index f247b51b7a..b37eee57f6 100644
--- a/src/USER-MISC/pair_e3b.h
+++ b/src/USER-MISC/pair_e3b.h
@@ -21,7 +21,6 @@ PairStyle(e3b,PairE3B)
 #define LMP_PAIR_E3B_H
 
 #include "pair.h"
-#include "compute_pe_e3b.h"
 
 namespace LAMMPS_NS {
 
@@ -35,9 +34,6 @@ class PairE3B : public Pair {
   virtual double init_one(int, int);
   virtual void init_style();
 
-  //allow compute pe/e3b to access etot vector
-  friend void ComputePEE3B::compute_vector();
-
 protected:
   //potential parameters
   int typeO;
@@ -57,8 +53,6 @@ protected:
   size_t nbytes;     //size of sumExp array in bytes
   int natoms;        //to make sure number of atoms is constant
 
-  double etot[4]; //etotA,etotB,etotC,etot2
-
   virtual void allocate();
   void allocateE3B();
   bool allocatedE3B;

From 0034473e661d530a8d0bccf32a722f5675a4f6ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 8 May 2019 10:19:21 -0400
Subject: [PATCH 129/311] update legacy pdf manual input config

---
 doc/src/lammps.book | 1 -
 1 file changed, 1 deletion(-)

diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index cbe0bbb68e..8f61026280 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -475,7 +475,6 @@ compute_pair.html
 compute_pair_local.html
 compute_pe.html
 compute_pe_atom.html
-compute_pe_e3b.html
 compute_plasticity_atom.html
 compute_pressure.html
 compute_pressure_cylinder.html

From 2f580380a4a29bf6c163fa77cc3681927203923e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 9 May 2019 12:29:38 -0400
Subject: [PATCH 130/311] adjust drip potential example for new requirements
 for pair style rebo. recreate log files

---
 examples/USER/misc/drip/C.drip                |    20 +-
 examples/USER/misc/drip/CH.airebo             | 37595 ----------------
 examples/USER/misc/drip/CH.rebo               |     1 +
 examples/USER/misc/drip/in.CH_drip            |     2 +-
 examples/USER/misc/drip/in.C_drip             |     2 +-
 ...+.in.CH_drip => log.30Apr19.CH_drip.g++.1} |    52 +-
 .../USER/misc/drip/log.30Apr19.CH_drip.g++.4  |   111 +
 ...g++.in.C_drip => log.30Apr19.C_drip.g++.1} |    32 +-
 .../USER/misc/drip/log.30Apr19.C_drip.g++.4   |   111 +
 9 files changed, 270 insertions(+), 37656 deletions(-)
 mode change 100644 => 120000 examples/USER/misc/drip/C.drip
 delete mode 100644 examples/USER/misc/drip/CH.airebo
 create mode 120000 examples/USER/misc/drip/CH.rebo
 rename examples/USER/misc/drip/{log.4May2019.g++.in.CH_drip => log.30Apr19.CH_drip.g++.1} (60%)
 create mode 100644 examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4
 rename examples/USER/misc/drip/{log.4May2019.g++.in.C_drip => log.30Apr19.C_drip.g++.1} (79%)
 create mode 100644 examples/USER/misc/drip/log.30Apr19.C_drip.g++.4

diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip
deleted file mode 100644
index 74e006d682..0000000000
--- a/examples/USER/misc/drip/C.drip
+++ /dev/null
@@ -1,19 +0,0 @@
-# DATE: 2019-04-19 CONTRIBUTOR: Mingjian Wen, wenxx151@umn.edu
-#
-# Parameters of the Dihedral-angle-corrected registry-dependent interlayer (DRIP)
-# potential for multilayer graphene structures.
-#
-# Cite as M. Wen, S. Carr, S. Fang, E. Kaxiras, and E. B. Tadmor, Phys. Rev. B, 98, 235404 (2018).
-
-
-#        C0           C2          C4          C         delta     lambda     A        z0       B         eta  rho_cut r_cut normal_cut
-C  C  1.1598e-02  1.2981e-02  3.2515e-02  7.8151e-03  8.3679e-01  2.7158  2.2216e-02  3.34  7.6799e-03  1.1432  1.562  12.0  3.7
-
-
-# C0, C2, C4, C, A, and B in [eV]
-# delta, z0, eta, rho_cut, r_cut, and normal_cut in [Angstrom]
-# lambda in [1/Angstrom]
-#
-# "normal_cut" is a parameter not present in the Wen paper, but specific to the
-# LAMMPS implementation, which is used to find the 3 nearest neighbors of an
-# atom to construct the normal.
diff --git a/examples/USER/misc/drip/C.drip b/examples/USER/misc/drip/C.drip
new file mode 120000
index 0000000000..44959e2423
--- /dev/null
+++ b/examples/USER/misc/drip/C.drip
@@ -0,0 +1 @@
+../../../../potentials/C.drip
\ No newline at end of file
diff --git a/examples/USER/misc/drip/CH.airebo b/examples/USER/misc/drip/CH.airebo
deleted file mode 100644
index c89077194f..0000000000
--- a/examples/USER/misc/drip/CH.airebo
+++ /dev/null
@@ -1,37595 +0,0 @@
-# DATE: 2011-10-25 CONTRIBUTOR: Ase Henry, ase@gatech.edu CITATION: Stuart, Tutein and Harrison, J Chem Phys, 112, 6472-6486 (2000)
-# AIREBO Brenner/Stuart potential
-# Cite as S. J. Stuart, A. B. Tutein, J. A. Harrison, 
-# "A reactive potential for hydrocarbons with intermolecular interactions", 
-# J. Chem. Phys. 112 (2000) 6472-6486.
-
-1.7	     rcmin_CC 
-1.3	     rcmin_CH 
-1.1	     rcmin_HH 
-2.0	     rcmax_CC 
-1.8	     rcmax_CH 
-1.7	     rcmax_HH 
-2.0	     rcmaxp_CC 
-1.6	     rcmaxp_CH 
-1.7	     rcmaxp_HH 
-0.1	     smin 
-2.0	     Nmin 
-3.0	     Nmax 
-3.2	     NCmin 
-3.7	     NCmax 
-0.3134602960832605     Q_CC 
-0.3407757282257080     Q_CH 
-0.370     Q_HH 
-4.746539060659529    alpha_CC 
-4.102549828548784    alpha_CH 
-3.536                alpha_HH 
-10953.54416216992    A_CC 
-149.940987228812    A_CH 
-31.6731    A_HH 
-12388.79197798375    BIJc_CC1 
-17.56740646508968    BIJc_CC2 
-30.71493208065162    BIJc_CC3 
-32.35518665873256    BIJc_CH1 
-0.0	     BIJc_CH2 
-0.0	     BIJc_CH3 
-28.2297      BIJc_HH1 
-0.0	     BIJc_HH2 
-0.0	     BIJc_HH3 
-4.720452312717397    Beta_CC1 
-1.433213249951261    Beta_CC2 
-1.382691250599169    Beta_CC3 
-1.434458059249837    Beta_CH1 
-0.0	     Beta_CH2 
-0.0	     Beta_CH3 
-1.708        Beta_HH1 
-1.0 	     Beta_HH2 
-1.0	     Beta_HH3 
-0.0	     rho_CC 
-1.09	     rho_CH 
-0.7415887    rho_HH 
-3.4	     rcLJmin_CC 
-3.025	     rcLJmin_CH 
-2.65	     rcLJmin_HH 
-3.816370964  rcLJmax_CC 
-3.395447696  rcLJmax_CH 
-2.974524428  rcLJmax_HH 
-0.77	     bLJmin_CC 
-0.75	     bLJmin_CH 
-0.32	     bLJmin_HH 
-0.81	     bLJmax_CC 
-0.9	     bLJmax_CH 
-0.42	     bLJmax_HH
-0.002843732471143 epsilon_CC
-0.002064935027177 epsilon_CH
-0.001499422575693 epsilon_HH
-3.4	     sigma_CC 
-3.025	     sigma_CH 
-2.65	     sigma_HH 
-0.3078851086 epsilonT_CCCC      
-0.1786600912 epsilonT_CCCH             
-0.1249753356 epsilonT_HCCH 
-
-# gC1 and gC2
-
-5
--1.0  
--0.6666666667 
--0.5 
--0.3333333333  
-1.0
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.2718560918
-        0.4892740137
-       -0.4328177539
-       -0.5616817383
-        1.2708702246
-       -0.0375008379
-
-        0.2816950000
-        1.0627430000
-        2.1363075000
-        2.5334145000
-        1.5544035000
-        0.3862485000
-        0.2827390000
-        1.0718770000
-        2.1681365000
-        2.5885710000
-        1.6019100000
-        0.4025160000
-        0.6900250000
-        5.4601600000
-       23.0108000000
-       54.9086400000
-       68.6124000000
-       34.7051520000
-        0.3754514434
-        1.4072691309
-        2.2551320117
-        2.0288747461
-        1.4269207324
-        0.5063519355
-
-# gH
-
-4
--1.0
--0.8333333333 
--0.5 
-1.0
-
-      270.4568000026
-     1549.6358000143
-     3781.7719000316
-     4582.1544000348
-     2721.4308000191
-      630.6336000042
-       16.9534406250
-      -21.0823875000
-     -102.4683000000
-     -210.6432299999
-     -229.8471299999
-      -94.9946400000
-       19.0650249321
-        2.0177562840
-       -2.5664219198
-        3.2913322346
-       -2.6535615062
-        0.8376699753
-
-# pCC
-
-4
-0.0
-4.0 
-0.0
-4.0
-
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -0.0986400000
-        0.0657600000
-        0.0000000000
-        0.0000000000
-        0.0657600000
-       -0.0438400000
-       -0.0025000000
-        0.0060000000
-       -0.0045000000
-        0.0010000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.2339100000
-       -0.6402960000
-        0.4802220000
-       -0.1067160000
-       -0.1559400000
-        0.4268640000
-       -0.3201480000
-        0.0711440000
-        0.4650000000
-       -0.5985000000
-        0.2493750000
-       -0.0332500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -1.9074060000
-        2.4787080000
-       -1.0327950000
-        0.1377060000
-        1.2716040000
-       -1.6524720000
-        0.6885300000
-       -0.0918040000
-       -1.2900000000
-        1.1610000000
-       -0.3386250000
-        0.0322500000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        3.8700000000
-       -3.4830000000
-        1.0158750000
-       -0.0967500000
-       -2.5800000000
-        2.3220000000
-       -0.6772500000
-        0.0645000000
-       -0.1380150000
-        0.0000000000
-        0.5932650000
-       -0.3955100000
-        0.3312360000
-        0.0000000000
-       -1.5027480000
-        1.0018320000
-       -0.2484270000
-        0.0000000000
-        1.1270610000
-       -0.7513740000
-        0.0552060000
-        0.0000000000
-       -0.2504580000
-        0.1669720000
-       -0.3654800000
-        1.0205280000
-       -0.7653960000
-        0.1700880000
-        1.0582800000
-       -2.9471040000
-        2.2103280000
-       -0.4911840000
-       -0.7937100000
-        2.2103280000
-       -1.6577460000
-        0.3683880000
-        0.1763800000
-       -0.4911840000
-        0.3683880000
-       -0.0818640000
-        0.6832080000
-       -0.9109440000
-        0.3795600000
-       -0.0506080000
-       -2.0496240000
-        2.7328320000
-       -1.1386800000
-        0.1518240000
-        1.5372180000
-       -2.0496240000
-        0.8540100000
-       -0.1138680000
-       -0.3416040000
-        0.4554720000
-       -0.1897800000
-        0.0253040000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.7452810000
-        0.0000000000
-       -2.4934230000
-        1.6622820000
-       -0.9937080000
-        0.0000000000
-        3.3245640000
-       -2.2163760000
-        0.4140450000
-        0.0000000000
-       -1.3852350000
-        0.9234900000
-       -0.0552060000
-        0.0000000000
-        0.1846980000
-       -0.1231320000
-        0.3434400000
-       -1.0303200000
-        0.7727400000
-       -0.1717200000
-       -0.4579200000
-        1.3737600000
-       -1.0303200000
-        0.2289600000
-        0.1908000000
-       -0.5724000000
-        0.4293000000
-       -0.0954000000
-       -0.0254400000
-        0.0763200000
-       -0.0572400000
-        0.0127200000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-
-# pCH
-
-4
-0.0 
-4.0 
-0.0 
-4.0
-
-        0.0000000000
-        0.0000000000
-        0.6280110000
-       -0.4186740000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0300000000
-        0.0000000000
-       -3.1001400000
-        2.0667600000
-       -0.0200000000
-        0.0000000000
-        2.0667600000
-       -1.3778400000
-       -1.1595980000
-        3.2854440000
-       -2.4640830000
-        0.5475740000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.4966950000
-       -3.6001800000
-        2.7001350000
-       -0.6000300000
-       -0.3311300000
-        2.4001200000
-       -1.8000900000
-        0.4000200000
-       -6.7698340000
-        8.6212080000
-       -3.5921700000
-        0.4789560000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       44.5208070000
-      -58.1453640000
-       24.2272350000
-       -3.2302980000
-      -29.6805380000
-       38.7635760000
-      -16.1514900000
-        2.1535320000
-       24.3142400000
-      -21.8828160000
-        6.3824880000
-       -0.6078560000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-      -72.9427200000
-       65.6484480000
-      -19.1474640000
-        1.8235680000
-       48.6284800000
-      -43.7656320000
-       12.7649760000
-       -1.2157120000
-       -0.6502100000
-        0.0000000000
-       -1.0558290000
-        0.7038860000
-        1.5845040000
-        0.0000000000
-        1.5611040000
-       -1.0407360000
-       -1.1883780000
-        0.0000000000
-       -1.1708280000
-        0.7805520000
-        0.2640840000
-        0.0000000000
-        0.2601840000
-       -0.1734560000
-        9.9867120000
-      -26.3732760000
-       19.7799570000
-       -4.3955460000
-      -26.3537880000
-       68.3007840000
-      -51.2255880000
-       11.3834640000
-       19.7653410000
-      -51.2255880000
-       38.4191910000
-       -8.5375980000
-       -4.3922980000
-       11.3834640000
-       -8.5375980000
-        1.8972440000
-      -32.2817400000
-       43.0423200000
-      -17.9343000000
-        2.3912400000
-       96.8452200000
-     -129.1269600000
-       53.8029000000
-       -7.1737200000
-      -72.6339150000
-       96.8452200000
-      -40.3521750000
-        5.3802900000
-       16.1408700000
-      -21.5211600000
-        8.9671500000
-       -1.1956200000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       -5.3172460000
-        0.0000000000
-       40.2945870000
-      -26.8630580000
-        6.6795480000
-        0.0000000000
-      -52.4957760000
-       34.9971840000
-       -2.7831450000
-        0.0000000000
-       21.8732400000
-      -14.5821600000
-        0.3710860000
-        0.0000000000
-       -2.9164320000
-        1.9442880000
-      -32.4571320000
-       97.3713960000
-      -73.0285470000
-       16.2285660000
-       43.2761760000
-     -129.8285280000
-       97.3713960000
-      -21.6380880000
-      -18.0317400000
-       54.0952200000
-      -40.5714150000
-        9.0158700000
-        2.4042320000
-       -7.2126960000
-        5.4095220000
-       -1.2021160000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-       24.6068000000
-        0.0000000000
-      -73.8204000000
-       49.2136000000
-      -22.1461200000
-        0.0000000000
-       66.4383600000
-      -44.2922400000
-        6.4592850000
-        0.0000000000
-      -19.3778550000
-       12.9185700000
-       -0.6151700000
-        0.0000000000
-        1.8455100000
-       -1.2303400000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-        0.0000000000
-
-# piCC
-
-6
-0.0 
-4.0 
-0.0 
-4.0 
-0.0 
-9.0
-
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.1952414550000000
-      -0.1301609700000000
-       0.0000000000000000
-       0.0000000000000000
-      -0.1301609700000000
-       0.0867739800000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.1952414550000000
-      -0.1301609700000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.2460512699999999
-      -0.1640341799999999
-       0.0000000000000000
-       0.0000000000000000
-      -0.1640341799999999
-       0.1093561200000001
-       0.0000000000000000
-       0.0000000000000000
-      -0.1301609700000000
-       0.0867739800000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-      -0.1640341799999999
-       0.1093561200000001
-       0.0000000000000000
-       0.0000000000000000
-       0.1093561200000001
-      -0.0729040800000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-      -0.1859428215000000
-       0.6024559355999999
-      -0.4518419517000000
-       0.1004093226000000
-       0.1239618810000000
-      -0.4016372904000000
-       0.3012279677999999
-      -0.0669395484000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-       0.0000000000000000
-      -0.1859428215000000
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diff --git a/examples/USER/misc/drip/CH.rebo b/examples/USER/misc/drip/CH.rebo
new file mode 120000
index 0000000000..c5a6a40100
--- /dev/null
+++ b/examples/USER/misc/drip/CH.rebo
@@ -0,0 +1 @@
+../../../../potentials/CH.rebo
\ No newline at end of file
diff --git a/examples/USER/misc/drip/in.CH_drip b/examples/USER/misc/drip/in.CH_drip
index e7acd98bab..cf67fae639 100644
--- a/examples/USER/misc/drip/in.CH_drip
+++ b/examples/USER/misc/drip/in.CH_drip
@@ -12,7 +12,7 @@ read_data      data.CH
 # potential
 pair_style hybrid/overlay drip rebo
 pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
-pair_coeff * * rebo  CH.airebo  C H     # species 1 is C and species 2 is H
+pair_coeff * * rebo  CH.rebo  C H     # species 1 is C and species 2 is H
 
 
 compute        peratom all pe/atom
diff --git a/examples/USER/misc/drip/in.C_drip b/examples/USER/misc/drip/in.C_drip
index 5c277300ab..0b66d0b9f7 100644
--- a/examples/USER/misc/drip/in.C_drip
+++ b/examples/USER/misc/drip/in.C_drip
@@ -12,7 +12,7 @@ read_data      data.C
 # potential
 pair_style hybrid/overlay drip rebo
 pair_coeff * * drip  C.drip     C
-pair_coeff * * rebo  CH.airebo  C
+pair_coeff * * rebo  CH.rebo  C
 
 compute        peratom all pe/atom
 
diff --git a/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1
similarity index 60%
rename from examples/USER/misc/drip/log.4May2019.g++.in.CH_drip
rename to examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1
index 466a8403ea..9aad2cd22f 100644
--- a/examples/USER/misc/drip/log.4May2019.g++.in.CH_drip
+++ b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (29 Mar 2019)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
 # Define unit set and class of atomic model
 units metal
 atom_style molecular
@@ -16,16 +18,16 @@ read_data      data.CH
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000221014 secs
-  read_data CPU = 0.00603986 secs
+  special bonds CPU = 0.000152826 secs
+  read_data CPU = 0.000973701 secs
 
 
 # potential
 pair_style hybrid/overlay drip rebo
 pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
 Reading potential file C.drip with DATE: 2019-04-19
-pair_coeff * * rebo  CH.airebo  C H     # species 1 is C and species 2 is H
-Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * rebo  CH.rebo  C H     # species 1 is C and species 2 is H
+Reading potential file CH.rebo with DATE: 2018-7-3
 
 
 compute        peratom all pe/atom
@@ -40,7 +42,7 @@ dump_modify    id sort id
 
 # minimize energy
 minimize  1.0e-15 1.0e-15 100 100
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -60,36 +62,36 @@ Neighbor list info ...
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes
 Step Temp E_pair E_mol TotEng Press Volume 
-       0            0   -2883.1071            0   -2883.1071    366130.38    2779.5956 
-      10            0   -3229.1892            0   -3229.1892   -19780.166    2779.5956 
-      20            0   -3268.3574            0   -3268.3574   -15169.468    2779.5956 
-      30            0    -3270.013            0    -3270.013   -19827.419    2779.5956 
-      40            0   -3270.1341            0   -3270.1341   -20652.569    2779.5956 
-      50            0   -3270.2612            0   -3270.2612   -22644.747    2779.5956 
-      57            0   -3270.2819            0   -3270.2819   -23254.995    2779.5956 
-Loop time of 3.06624 on 1 procs for 57 steps with 545 atoms
+       0            0   -2884.3731            0   -2884.3731     366196.9    2779.5956 
+      10            0   -3240.4807            0   -3240.4807   -20237.368    2779.5956 
+      20            0   -3281.0671            0   -3281.0671   -13303.696    2779.5956 
+      30            0   -3282.2176            0   -3282.2176   -19187.215    2779.5956 
+      40            0   -3282.4004            0   -3282.4004   -21740.059    2779.5956 
+      50            0   -3282.4755            0   -3282.4755   -22659.554    2779.5956 
+      57            0   -3282.5011            0   -3282.5011   -23313.198    2779.5956 
+Loop time of 3.04218 on 1 procs for 57 steps with 545 atoms
 
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = max force evaluations
   Energy initial, next-to-last, final = 
-        -2883.10712045     -3270.28039929     -3270.28192718
-  Force two-norm initial, final = 114.766 0.235428
-  Force max component initial, final = 12.0195 0.0484347
-  Final line search alpha, max atom move = 1 0.0484347
-  Iterations, force evaluations = 57 101
+        -2884.37307546     -3282.49993222      -3282.5010627
+  Force two-norm initial, final = 115.342 0.193154
+  Force max component initial, final = 12.0934 0.03617
+  Final line search alpha, max atom move = 1 0.03617
+  Iterations, force evaluations = 57 100
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.0539     | 3.0539     | 3.0539     |   0.0 | 99.60
-Bond    | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 |   0.0 |  0.00
+Pair    | 3.0291     | 3.0291     | 3.0291     |   0.0 | 99.57
+Bond    | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0019863  | 0.0019863  | 0.0019863  |   0.0 |  0.06
-Output  | 0.0070152  | 0.0070152  | 0.0070152  |   0.0 |  0.23
+Comm    | 0.0016081  | 0.0016081  | 0.0016081  |   0.0 |  0.05
+Output  | 0.0079796  | 0.0079796  | 0.0079796  |   0.0 |  0.26
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.003321   |            |       |  0.11
+Other   |            | 0.003517   |            |       |  0.12
 
 Nlocal:    545 ave 545 max 545 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4 b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4
new file mode 100644
index 0000000000..9d439bca45
--- /dev/null
+++ b/examples/USER/misc/drip/log.30Apr19.CH_drip.g++.4
@@ -0,0 +1,111 @@
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.CH
+  triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  545 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.000135422 secs
+  read_data CPU = 0.00368595 secs
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C NULL  # only applies to species 1, i.e. C
+Reading potential file C.drip with DATE: 2019-04-19
+pair_coeff * * rebo  CH.rebo  C H     # species 1 is C and species 2 is H
+Reading potential file CH.rebo with DATE: 2018-7-3
+
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17.7
+  ghost atom cutoff = 17.7
+  binsize = 8.85, bins = 5 3 1
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair drip, perpetual, skip from (2)
+      attributes: full, newton on, ghost
+      pair build: skip/ghost
+      stencil: none
+      bin: none
+  (2) pair rebo, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+       0            0   -2884.3731            0   -2884.3731     366196.9    2779.5956 
+      10            0   -3240.4807            0   -3240.4807   -20237.368    2779.5956 
+      20            0   -3281.0671            0   -3281.0671   -13303.696    2779.5956 
+      30            0   -3282.2176            0   -3282.2176   -19187.216    2779.5956 
+      40            0   -3282.4004            0   -3282.4004   -21740.027    2779.5956 
+      50            0   -3282.4753            0   -3282.4753   -22682.604    2779.5956 
+      57            0   -3282.5023            0   -3282.5023   -23355.081    2779.5956 
+Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms
+
+99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+        -2884.37307546     -3282.50070864     -3282.50227121
+  Force two-norm initial, final = 115.342 0.228488
+  Force max component initial, final = 12.0934 0.03365
+  Final line search alpha, max atom move = 1 0.03365
+  Iterations, force evaluations = 57 100
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.5571     | 1.5945     | 1.6314     |   2.3 | 95.93
+Bond    | 2.265e-05  | 2.9087e-05 | 3.4571e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.020248   | 0.05608    | 0.092328   |  11.8 |  3.37
+Output  | 0.0053282  | 0.0054213  | 0.0056982  |   0.2 |  0.33
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.006172   |            |       |  0.37
+
+Nlocal:    136.25 ave 177 max 100 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Nghost:    2874.75 ave 2912 max 2835 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  73530.5 ave 73544 max 73517 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 294122
+Ave neighs/atom = 539.673
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:01
diff --git a/examples/USER/misc/drip/log.4May2019.g++.in.C_drip b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.1
similarity index 79%
rename from examples/USER/misc/drip/log.4May2019.g++.in.C_drip
rename to examples/USER/misc/drip/log.30Apr19.C_drip.g++.1
index 44619014c1..6f19cee048 100644
--- a/examples/USER/misc/drip/log.4May2019.g++.in.C_drip
+++ b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.1
@@ -1,4 +1,6 @@
-LAMMPS (29 Mar 2019)
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
 # Define unit set and class of atomic model
 units metal
 atom_style molecular
@@ -16,16 +18,16 @@ read_data      data.C
   0 = max # of 1-3 neighbors
   0 = max # of 1-4 neighbors
   1 = max # of special neighbors
-  special bonds CPU = 0.000164032 secs
-  read_data CPU = 0.00137401 secs
+  special bonds CPU = 0.000912905 secs
+  read_data CPU = 0.00252986 secs
 
 
 # potential
 pair_style hybrid/overlay drip rebo
 pair_coeff * * drip  C.drip     C
 Reading potential file C.drip with DATE: 2019-04-19
-pair_coeff * * rebo  CH.airebo  C
-Reading potential file CH.airebo with DATE: 2011-10-25
+pair_coeff * * rebo  CH.rebo  C
+Reading potential file CH.rebo with DATE: 2018-7-3
 
 compute        peratom all pe/atom
 
@@ -39,7 +41,7 @@ dump_modify    id sort id
 
 # minimize energy
 minimize  1.0e-15 1.0e-15 100 100
-WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168)
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
 Neighbor list info ...
   update every 1 steps, delay 0 steps, check yes
   max neighbors/atom: 2000, page size: 100000
@@ -66,14 +68,14 @@ Step Temp E_pair E_mol TotEng Press Volume
       40            0   -2967.0888            0   -2967.0888   -29997.486    2052.0534 
       50            0   -2967.0896            0   -2967.0896   -30072.387    2052.0534 
       51            0   -2967.0896            0   -2967.0896   -30076.548    2052.0534 
-Loop time of 2.89944 on 1 procs for 51 steps with 400 atoms
+Loop time of 2.93337 on 1 procs for 51 steps with 400 atoms
 
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 Minimization stats:
   Stopping criterion = max force evaluations
   Energy initial, next-to-last, final = 
-        -2941.05486168     -2967.08958346     -2967.08962043
+        -2941.05486197     -2967.08958376     -2967.08962073
   Force two-norm initial, final = 35.5666 0.0471918
   Force max component initial, final = 6.23617 0.0050012
   Final line search alpha, max atom move = 1 0.0050012
@@ -82,13 +84,13 @@ Minimization stats:
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 2.8899     | 2.8899     | 2.8899     |   0.0 | 99.67
-Bond    | 3.171e-05  | 3.171e-05  | 3.171e-05  |   0.0 |  0.00
+Pair    | 2.9239     | 2.9239     | 2.9239     |   0.0 | 99.68
+Bond    | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 |   0.0 |  0.00
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.001483   | 0.001483   | 0.001483   |   0.0 |  0.05
-Output  | 0.0055339  | 0.0055339  | 0.0055339  |   0.0 |  0.19
+Comm    | 0.0010808  | 0.0010808  | 0.0010808  |   0.0 |  0.04
+Output  | 0.0059283  | 0.0059283  | 0.0059283  |   0.0 |  0.20
 Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 0.002449   |            |       |  0.08
+Other   |            | 0.002466   |            |       |  0.08
 
 Nlocal:    400 ave 400 max 400 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -105,4 +107,4 @@ Ave special neighs/atom = 0
 Neighbor list builds = 0
 Dangerous builds = 0
 
-Total wall time: 0:00:02
+Total wall time: 0:00:03
diff --git a/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4 b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4
new file mode 100644
index 0000000000..54f9462b59
--- /dev/null
+++ b/examples/USER/misc/drip/log.30Apr19.C_drip.g++.4
@@ -0,0 +1,111 @@
+LAMMPS (30 Apr 2019)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
+  using 1 OpenMP thread(s) per MPI task
+# Define unit set and class of atomic model
+units metal
+atom_style molecular
+
+# BC
+boundary p p s
+
+# read config
+read_data      data.C
+  triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  400 atoms
+  0 = max # of 1-2 neighbors
+  0 = max # of 1-3 neighbors
+  0 = max # of 1-4 neighbors
+  1 = max # of special neighbors
+  special bonds CPU = 0.0003407 secs
+  read_data CPU = 0.00411105 secs
+
+
+# potential
+pair_style hybrid/overlay drip rebo
+pair_coeff * * drip  C.drip     C
+Reading potential file C.drip with DATE: 2019-04-19
+pair_coeff * * rebo  CH.rebo  C
+Reading potential file CH.rebo with DATE: 2018-7-3
+
+compute        peratom all pe/atom
+
+# set what thermodynamic information to print to log
+thermo         10  # print every 1 timestep
+
+# set what information to write to dump file
+dump           id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
+dump_modify    id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
+dump_modify    id sort id
+
+# minimize energy
+minimize  1.0e-15 1.0e-15 100 100
+WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 17.7
+  ghost atom cutoff = 17.7
+  binsize = 8.85, bins = 5 3 1
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair drip, perpetual
+      attributes: full, newton on, ghost
+      pair build: full/bin/ghost
+      stencil: full/ghost/bin/3d
+      bin: standard
+  (2) pair rebo, perpetual, copy from (1)
+      attributes: full, newton on, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:934)
+Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.77 | 10.83 Mbytes
+Step Temp E_pair E_mol TotEng Press Volume 
+       0            0   -2941.0549            0   -2941.0549   -52204.715    2052.0534 
+      10            0   -2966.9787            0   -2966.9787    -29717.01    2052.0534 
+      20            0   -2967.0695            0   -2967.0695   -29614.636    2052.0534 
+      30            0   -2967.0859            0   -2967.0859   -29867.385    2052.0534 
+      40            0   -2967.0888            0   -2967.0888   -29997.486    2052.0534 
+      50            0   -2967.0896            0   -2967.0896   -30072.387    2052.0534 
+      51            0   -2967.0896            0   -2967.0896   -30076.548    2052.0534 
+Loop time of 1.47901 on 4 procs for 51 steps with 400 atoms
+
+99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = max force evaluations
+  Energy initial, next-to-last, final = 
+        -2941.05486197     -2967.08958376     -2967.08962073
+  Force two-norm initial, final = 35.5666 0.0471918
+  Force max component initial, final = 6.23617 0.0050012
+  Final line search alpha, max atom move = 1 0.0050012
+  Iterations, force evaluations = 51 101
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.4314     | 1.4405     | 1.4548     |   0.8 | 97.40
+Bond    | 1.955e-05  | 2.265e-05  | 2.4796e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.014506   | 0.029363   | 0.038964   |   5.5 |  1.99
+Output  | 0.00424    | 0.0043345  | 0.0046172  |   0.2 |  0.29
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0.004772   |            |       |  0.32
+
+Nlocal:    100 ave 100 max 100 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:    2132 ave 2132 max 2132 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:    0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  73530.5 ave 73544 max 73517 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 294122
+Ave neighs/atom = 735.305
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:01

From 2bc089db27092736d79417f14dc058f0d06ec695 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Fri, 10 May 2019 07:42:11 -0600
Subject: [PATCH 131/311] mis-labeling of some rigid fixes

---
 doc/src/fix.txt | 22 +++++++++-------------
 1 file changed, 9 insertions(+), 13 deletions(-)

diff --git a/doc/src/fix.txt b/doc/src/fix.txt
index c424e56074..294802c4fa 100644
--- a/doc/src/fix.txt
+++ b/doc/src/fix.txt
@@ -321,20 +321,16 @@ accelerated styles exist.
 "restrain"_fix_restrain.html - constrain a bond, angle, dihedral
 "rhok"_fix_rhok.html -
 "rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration
-"rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration
-"rigid/nph/small"_fix_rigid.html -
-"rigid/npt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPT integration
-"rigid/npt/small"_fix_rigid.html -
-"rigid/nve"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with alternate NVE integration
-"rigid/nve/small"_fix_rigid.html -
-"rigid/nvt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVT integration
-"rigid/nvt/small"_fix_rigid.html -
-"rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration
-"rigid/small/nph"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPH integration
-"rigid/small/npt"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPT integration
-"rigid/small/nve"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with alternate NVE integration
-"rigid/small/nvt"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration
 "rigid/meso"_fix_rigid_meso.html - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body
+"rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration
+"rigid/nph/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPH integration
+"rigid/npt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPT integration
+"rigid/npt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NPT integration
+"rigid/nve"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with alternate NVE integration
+"rigid/nve/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with alternate NVE integration
+"rigid/nvt"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVT integration
+"rigid/nvt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration
+"rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration
 "rx"_fix_rx.html -
 "saed/vtk"_fix_saed_vtk.html -
 "setforce"_fix_setforce.html - set the force on each atom

From 238382e0cac9516d8925fbfe2b665133665de5a7 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 May 2019 10:26:33 -0400
Subject: [PATCH 132/311] fix handline of setflag and coeffs to correctly work
 with system, that have extra atom types.

---
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 34 ++++++++++++-------
 src/USER-MISC/pair_kolmogorov_crespi_z.cpp    | 30 ++++++++++------
 2 files changed, 40 insertions(+), 24 deletions(-)

diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index 39535109cd..c6d5909a01 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -256,7 +256,7 @@ void PairKolmogorovCrespiFull::compute(int eflag, int vflag)
 
 	// calculate the forces acted on the neighbors of atom i from atom j
 	KC_neighs_i = KC_firstneigh[i];
-  	for (kk = 0; kk < KC_numneigh[i]; kk++) {
+	for (kk = 0; kk < KC_numneigh[i]; kk++) {
 	  k = KC_neighs_i[kk];
           if (k == i) continue;
           // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i
@@ -277,7 +277,7 @@ void PairKolmogorovCrespiFull::compute(int eflag, int vflag)
 
 	// calculate the forces acted on the neighbors of atom j from atom i
 	KC_neighs_j = KC_firstneigh[j];
-  	for (ll = 0; ll < KC_numneigh[j]; ll++) {
+	for (ll = 0; ll < KC_numneigh[j]; ll++) {
 	  l = KC_neighs_j[ll];
           if (l == j) continue;
           // derivatives of the product of rji and nj respect to rl, l=0,1,2, where atom l is the neighbors of atom j
@@ -805,9 +805,10 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if NULL
@@ -841,16 +842,23 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
-  double cut_one = cut_global;
+  // clear setflag since coeff() called once with I,J = * *
+
+  n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
 
   int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        cut[i][j] = cut_global;
+        count++;
+      }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index dcea990a3b..5a689f8ae2 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -226,9 +226,10 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if NULL
@@ -262,16 +263,23 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
-  double cut_one = cut_global;
+  // clear setflag since coeff() called once with I,J = * *
+
+  n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
 
   int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        cut[i][j] = cut_global;
+        count++;
+      }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }

From 6d84bd6138fedd3738979e791244ccc4f38b6606 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 10 May 2019 10:34:01 -0600
Subject: [PATCH 133/311] Added compute_beta()

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

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

From c86359966cd06edbde0f985e40c0e8c25affa37b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 May 2019 21:07:05 -0400
Subject: [PATCH 134/311] error out when offset flag is unset via "pair_modify
 shift no"

---
 src/USER-MISC/pair_ilp_graphene_hbn.cpp       | 7 ++++---
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 2 ++
 src/USER-MISC/pair_kolmogorov_crespi_z.cpp    | 2 ++
 3 files changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index a8c9c686f1..958325857b 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -801,9 +801,10 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  int ilo,ihi,jlo,jhi;
-  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
-  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
+  // insure I,J args are * *
+
+  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+    error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if NULL
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index c6d5909a01..8c15f6fe75 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -871,6 +871,8 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
 double PairKolmogorovCrespiFull::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (!offset_flag)
+    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
 
   if (offset_flag && (cut[i][j] > 0.0)) {
     int iparam_ij = elem2param[map[i]][map[j]];
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 5a689f8ae2..5d6a98da61 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -292,6 +292,8 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
 double PairKolmogorovCrespiZ::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (!offset_flag)
+    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
 
   if (offset_flag && (cut[i][j] > 0.0)) {
     int iparam_ij = elem2param[map[i]][map[j]];

From b2942cbafae5c8a1c85975b43535f0a4cfa4fa20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 10 May 2019 21:07:54 -0400
Subject: [PATCH 135/311] correctly handle coeff statement for ilp/graphene/hbn

---
 src/USER-MISC/pair_ilp_graphene_hbn.cpp    | 27 ++++++++++++++--------
 src/USER-MISC/pair_kolmogorov_crespi_z.cpp |  1 -
 2 files changed, 18 insertions(+), 10 deletions(-)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index 958325857b..0f0b8fa78f 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -71,7 +71,7 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
   // always compute energy offset
   offset_flag = 1;
 
-  // set comm size needed by this Pair
+  // set comm size needed by this pair style
   comm_forward = 39;
   tap_flag = 1;
 }
@@ -838,16 +838,23 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
-  double cut_one = cut_global;
+  // clear setflag since coeff() called once with I,J = * *
+
+  n = atom->ntypes;
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  // set setflag i,j for type pairs where both are mapped to elements
 
   int count = 0;
-  for (int i = ilo; i <= ihi; i++) {
-    for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
-    }
-  }
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      if (map[i] >= 0 && map[j] >= 0) {
+        setflag[i][j] = 1;
+        cut[i][j] = cut_global;
+        count++;
+      }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
@@ -860,6 +867,8 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)
 double PairILPGrapheneHBN::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (!offset_flag)
+    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
 
   if (offset_flag  && (cut[i][j] > 0.0)) {
     int iparam_ij = elem2param[map[i]][map[j]];
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 5d6a98da61..34217ba42c 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -260,7 +260,6 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
     }
   }
 
-
   read_file(arg[2]);
 
   // clear setflag since coeff() called once with I,J = * *

From a1f421cd5400de9cb0c486cd7b32e936f09c9eb0 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:41:54 -0600
Subject: [PATCH 136/311] Moved compute_beta outside of main force loop

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

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

From e13c661f774ea40f39b042f46d540c703fb88c5d Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:54:18 -0600
Subject: [PATCH 137/311] Added placeholder for neural network SNAP potential

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

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

From f2d881470d0edfbe68adc12204ddd1f44621d069 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 12:55:11 -0600
Subject: [PATCH 138/311] Added placeholder for neural network SNAP potential

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

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

From a0cc6b5b59a41b24f646d218551cac1ff47b7566 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Sat, 11 May 2019 14:04:21 -0600
Subject: [PATCH 139/311] Forgot to change pair style to nn/snap

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

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

From c581e9349adea8176de5033b5febe534f3e4aeb8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 11 May 2019 16:46:21 -0400
Subject: [PATCH 140/311] update interlayer potential examples for now
 requiring CH.rebo potential file with rebo pair style

---
 doc/src/pair_ilp_graphene_hbn.txt       | 2 +-
 doc/src/pair_kolmogorov_crespi_full.txt | 2 +-
 doc/src/pair_kolmogorov_crespi_z.txt    | 2 +-
 doc/src/pair_lebedeva_z.txt             | 4 ++--
 4 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 3a5d4accd5..05bafd4c3c 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -21,7 +21,7 @@ pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
 pair_coeff * * ilp/graphene/hbn  BNCH.ILP B N C :pre
 
 pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
-pair_coeff  * * rebo                 CH.airebo   NULL NULL C
+pair_coeff  * * rebo                 CH.rebo     NULL NULL C
 pair_coeff  * * tersoff              BNC.tersoff B    N    NULL
 pair_coeff  * * ilp/graphene/hbn     BNCH.ILP    B    N    C
 pair_coeff  1 1 coul/shield 0.70
diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt
index 05effc5620..696f2c036c 100644
--- a/doc/src/pair_kolmogorov_crespi_full.txt
+++ b/doc/src/pair_kolmogorov_crespi_full.txt
@@ -22,7 +22,7 @@ pair_coeff * * none
 pair_coeff * * kolmogorov/crespi/full  CH.KC   C C :pre
 
 pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1
-pair_coeff * * rebo                    CH.airebo    C H
+pair_coeff * * rebo                    CH.rebo      C H
 pair_coeff * * kolmogorov/crespi/full  CH_taper.KC  C H :pre
 
 [Description:]
diff --git a/doc/src/pair_kolmogorov_crespi_z.txt b/doc/src/pair_kolmogorov_crespi_z.txt
index aabb3460e7..77c2868b77 100644
--- a/doc/src/pair_kolmogorov_crespi_z.txt
+++ b/doc/src/pair_kolmogorov_crespi_z.txt
@@ -19,7 +19,7 @@ pair_coeff * * none
 pair_coeff 1 2 kolmogorov/crespi/z  CC.KC   C C :pre
 
 pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
-pair_coeff * * rebo                 CH.airebo  C C
+pair_coeff * * rebo                 CH.rebo    C C
 pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C :pre
 
 [Description:]
diff --git a/doc/src/pair_lebedeva_z.txt b/doc/src/pair_lebedeva_z.txt
index 9eab56d0d9..96494e46ce 100644
--- a/doc/src/pair_lebedeva_z.txt
+++ b/doc/src/pair_lebedeva_z.txt
@@ -19,8 +19,8 @@ pair_coeff * * none
 pair_coeff 1 2 lebedeva/z  CC.Lebedeva   C C :pre
 
 pair_style hybrid/overlay rebo lebedeva/z 14.0
-pair_coeff * * rebo                 CH.airebo  C C
-pair_coeff 1 2 lebedeva/z  CC.Lebedeva      C C :pre
+pair_coeff * * rebo        CH.rebo       C C
+pair_coeff 1 2 lebedeva/z  CC.Lebedeva   C C :pre
 
 [Description:]
 

From 8eeb92b82b542ff4e320494786f582472f1ab32c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 11 May 2019 17:04:57 -0400
Subject: [PATCH 141/311] restore original coeff() code with one modification.
 now setflag is only set for pairs of types that both are mapped to elements
 (and thus not NULL)

---
 src/USER-MISC/pair_kolmogorov_crespi_z.cpp | 26 +++++++++-------------
 1 file changed, 10 insertions(+), 16 deletions(-)

diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 34217ba42c..79d6aa3daf 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -226,10 +226,9 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  int ilo,ihi,jlo,jhi;
+  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
+  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
   // read args that map atom types to elements in potential file
   // map[i] = which element the Ith atom type is, -1 if NULL
@@ -262,23 +261,18 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
 
   read_file(arg[2]);
 
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
+  // set setflag only for i,j pairs where both are mapped to elements
 
   int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      if ((map[i] >=0) && (map[j] >= 0)) {
         cut[i][j] = cut_global;
+        setflag[i][j] = 1;
         count++;
       }
+    }
+  }
 
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }

From e228555aeda9c1ec8f61b44df7f5e8fc0e19fc5a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 11 May 2019 17:05:27 -0400
Subject: [PATCH 142/311] more consistency changes for interlayer potentials

---
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp |  2 ++
 src/USER-MISC/pair_lebedeva_z.cpp             | 14 +++++++++-----
 2 files changed, 11 insertions(+), 5 deletions(-)

diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index 8c15f6fe75..ee7071b1c7 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -46,6 +46,8 @@ using namespace LAMMPS_NS;
 
 PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
 {
+  restartinfo = 0;
+
   // initialize element to parameter maps
   nelements = 0;
   elements = NULL;
diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp
index 0ab22e04c1..c9d90e2850 100644
--- a/src/USER-MISC/pair_lebedeva_z.cpp
+++ b/src/USER-MISC/pair_lebedeva_z.cpp
@@ -44,6 +44,7 @@ using namespace LAMMPS_NS;
 PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
 {
   single_enable = 0;
+  restartinfo = 0;
 
   // initialize element to parameter maps
   nelements = 0;
@@ -254,17 +255,18 @@ void PairLebedevaZ::coeff(int narg, char **arg)
     }
   }
 
-
   read_file(arg[2]);
 
-  double cut_one = cut_global;
+  // set setflag only for i,j pairs where both are mapped to elements
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
-      cut[i][j] = cut_one;
-      setflag[i][j] = 1;
-      count++;
+      if ((map[i] >= 0) && (map[j] >= 0)) {
+        cut[i][j] = cut_global;
+        setflag[i][j] = 1;
+        count++;
+      }
     }
   }
 
@@ -279,6 +281,8 @@ void PairLebedevaZ::coeff(int narg, char **arg)
 double PairLebedevaZ::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  if (!offset_flag)
+    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");
 
   if (offset_flag && (cut[i][j] > 0.0)) {
     int iparam_ij = elem2param[map[i]][map[j]];

From d3d4b420bac708c0959b9a750ea13495dfa1f8fa Mon Sep 17 00:00:00 2001
From: Michael Brown <michael.w.brown@intel.com>
Date: Mon, 13 May 2019 05:02:46 -0700
Subject: [PATCH 143/311] USER-INTEL: Changes to support LAMMPS_BIGBIG in
 USER-INTEL + fixed check for per-atom virials + fixed check for exclusion
 with offload.

---
 src/USER-INTEL/fix_intel.cpp                  | 12 ++++--------
 src/USER-INTEL/fix_intel.h                    |  4 ++--
 src/USER-INTEL/intel_buffers.cpp              | 13 +++++++------
 src/USER-INTEL/intel_buffers.h                |  9 +++++----
 src/USER-INTEL/npair_full_bin_ghost_intel.cpp |  6 +++---
 src/USER-INTEL/npair_intel.cpp                |  6 +++---
 6 files changed, 24 insertions(+), 26 deletions(-)

diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 67bf33e751..bdc47827ab 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -34,10 +34,6 @@
 #include <cstdio>
 #include <cmath>
 
-#ifdef LAMMPS_BIGBIG
-#error "The USER-INTEL package is not compatible with -DLAMMPS_BIGBIG"
-#endif
-
 #ifdef _LMP_INTEL_OFFLOAD
 #ifndef INTEL_OFFLOAD_NOAFFINITY
 #include <unistd.h>
@@ -378,13 +374,13 @@ void FixIntel::setup(int vflag)
   if (neighbor->style != Neighbor::BIN)
     error->all(FLERR,
             "Currently, neighbor style BIN must be used with Intel package.");
-  if (neighbor->exclude_setting() != 0)
-    error->all(FLERR,
-            "Currently, cannot use neigh_modify exclude with Intel package.");
-  if (vflag_atom)
+  if (vflag > 3)
    error->all(FLERR,
                "Cannot currently get per-atom virials with Intel package.");
   #ifdef _LMP_INTEL_OFFLOAD
+  if (neighbor->exclude_setting() != 0)
+    error->all(FLERR,
+     "Currently, cannot use neigh_modify exclude with Intel package offload.");
   post_force(vflag);
   #endif
 }
diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h
index 3810b57355..f23e305ca7 100644
--- a/src/USER-INTEL/fix_intel.h
+++ b/src/USER-INTEL/fix_intel.h
@@ -495,9 +495,9 @@ E: Currently, neighbor style BIN must be used with Intel package.
 This is the only neighbor style that has been implemented for the Intel
 package.
 
-E: Currently, cannot use neigh_modify exclude with Intel package.
+E: Currently, cannot use neigh_modify exclude with Intel package offload.
 
-This is a current restriction of the Intel package.
+This is a current restriction of the Intel package when built for offload.
 
 W: Unknown Intel Compiler Version
 
diff --git a/src/USER-INTEL/intel_buffers.cpp b/src/USER-INTEL/intel_buffers.cpp
index c0995b6a9c..ec3c233542 100644
--- a/src/USER-INTEL/intel_buffers.cpp
+++ b/src/USER-INTEL/intel_buffers.cpp
@@ -186,8 +186,8 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
 {
   #ifdef _LMP_INTEL_OFFLOAD
   if (_off_map_nmax > 0) {
-    const int * tag = _off_map_tag;
-    const int * special = _off_map_special;
+    const tagint * tag = _off_map_tag;
+    const tagint * special = _off_map_special;
     const int * nspecial = _off_map_nspecial;
     #pragma offload_transfer target(mic:_cop) \
       nocopy(tag:alloc_if(0) free_if(1)) \
@@ -209,7 +209,8 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
   _host_nmax = size;
 
   if (!offload_end) return;
-  int *special, *nspecial;
+  tagint *special;
+  int *nspecial;
   int tag_length, special_length, nspecial_length;
   if (lmp->atom->molecular) {
     special = lmp->atom->special[0];
@@ -226,7 +227,7 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
     tag_length = size;
   else
     tag_length = 1;
-  int *tag = lmp->atom->tag;
+  tagint *tag = lmp->atom->tag;
   #pragma offload_transfer target(mic:_cop) \
     nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \
     nocopy(special:length(special_length) alloc_if(1) free_if(0)) \
@@ -523,7 +524,7 @@ void IntelBuffers<flt_t, acc_t>::free_ncache()
     flt_t *ncachez = _ncachez;
     int *ncachej = _ncachej;
     int *ncachejtype = _ncachejtype;
-    int *ncachetag = _ncachetag;
+    tagint *ncachetag = _ncachetag;
 
     #ifdef _LMP_INTEL_OFFLOAD
     if (_off_ncache) {
@@ -603,7 +604,7 @@ void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
       tsize = 16;
       lmp->memory->create(_ncachetag, tsize, "_ncachetag");
     }
-    int *ncachetag = _ncachetag;
+    tagint *ncachetag = _ncachetag;
     #pragma offload_transfer target(mic:_cop)                   \
       nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
     _off_ncache = 1;
diff --git a/src/USER-INTEL/intel_buffers.h b/src/USER-INTEL/intel_buffers.h
index 276b87ec5f..f3c07da7c2 100644
--- a/src/USER-INTEL/intel_buffers.h
+++ b/src/USER-INTEL/intel_buffers.h
@@ -132,7 +132,7 @@ class IntelBuffers {
   inline flt_t * get_ncachez() { return _ncachez; }
   inline int * get_ncachej() { return _ncachej; }
   inline int * get_ncachejtype() { return _ncachejtype; }
-  inline int * get_ncachetag() { return _ncachetag; }
+  inline tagint * get_ncachetag() { return _ncachetag; }
 
   inline int get_max_nbors() {
     int mn = lmp->neighbor->oneatom * sizeof(int) /
@@ -336,7 +336,8 @@ class IntelBuffers {
 
   int _ncache_stride, _ncache_alloc;
   flt_t *_ncachex, *_ncachey, *_ncachez;
-  int *_ncachej, *_ncachejtype, *_ncachetag;
+  int *_ncachej, *_ncachejtype;
+  tagint *_ncachetag;
 
   int _need_tag, _host_nmax;
 
@@ -352,8 +353,8 @@ class IntelBuffers {
   quat_t *_host_quat;
   vec3_acc_t *_off_f;
   int _off_map_nmax, _cop, _off_ccache, _off_ncache;
-  int *_off_map_ilist;
-  int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
+  int *_off_map_ilist, *_off_map_nspecial;
+  tagint *_off_map_tag, *_off_map_special;
   int **_off_map_firstneigh, *_off_map_numneigh;
   bool _off_list_alloc;
   #endif
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
index db4b0c50a4..e1e09fd3da 100644
--- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -194,7 +194,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
   flt_t * _noalias const ncachez = buffers->get_ncachez();
   int * _noalias const ncachej = buffers->get_ncachej();
   int * _noalias const ncachejtype = buffers->get_ncachejtype();
-  int * _noalias const ncachetag = buffers->get_ncachetag();
+  tagint * _noalias const ncachetag = buffers->get_ncachetag();
   const int ncache_stride = buffers->ncache_stride();
 
   const int mbinx = this->mbinx;
@@ -304,7 +304,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
       flt_t * _noalias const tz = ncachez + toffs;
       int * _noalias const tj = ncachej + toffs;
       int * _noalias const tjtype = ncachejtype + toffs;
-      int * _noalias const ttag = ncachetag + toffs;
+      tagint * _noalias const ttag = ncachetag + toffs;
 
       // loop over all atoms in other bins in stencil, store every pair
       int ncount, oldbin = -9999999;
@@ -392,7 +392,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
           const flt_t dely = ytmp - ty[u];
           const flt_t delz = ztmp - tz[u];
           const int jtype = tjtype[u];
-          const int jtag = ttag[u];
+          const tagint jtag = ttag[u];
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           if (rsq > cutsq[ioffset + jtype]) addme = 0;
 
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index e20c437cb7..ad9ec6e7d3 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -191,7 +191,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
   flt_t * _noalias const ncachez = buffers->get_ncachez();
   int * _noalias const ncachej = buffers->get_ncachej();
   int * _noalias const ncachejtype = buffers->get_ncachejtype();
-  int * _noalias const ncachetag = buffers->get_ncachetag();
+  tagint * _noalias const ncachetag = buffers->get_ncachetag();
   const int ncache_stride = buffers->ncache_stride();
 
   int sb = 1;
@@ -308,7 +308,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
       flt_t * _noalias const tz = ncachez + toffs;
       int * _noalias const tj = ncachej + toffs;
       int * _noalias const tjtype = ncachejtype + toffs;
-      int * _noalias const ttag = ncachetag + toffs;
+      tagint * _noalias const ttag = ncachetag + toffs;
 
       flt_t * _noalias itx;
       flt_t * _noalias ity;
@@ -501,7 +501,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           }
 
           if (THREE) {
-            const int jtag = ttag[u];
+            const tagint jtag = ttag[u];
             int flist = 0;
             if (itag > jtag) {
               if (((itag+jtag) & 1) == 0) flist = 1;

From 11f223416c8b3e2a1a3cbdbbd25214b988663311 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 13 May 2019 16:59:39 -0600
Subject: [PATCH 144/311] Commit JT 051319 - added a cubic anisotropy in
 fix_precession_spin - added associated doc and examples - corrected neb/spin
 commands in doc/src/ - added tools/spin/ description

---
 doc/src/Commands_all.txt                  |   2 +-
 doc/src/Eqs/fix_spin_cubic.jpg            | Bin 0 -> 25265 bytes
 doc/src/Eqs/fix_spin_cubic.tex            |  21 +++
 doc/src/Tools.txt                         |  15 ++
 doc/src/commands_list.txt                 |   4 +-
 doc/src/fix_precession_spin.txt           |  39 +++-
 doc/src/neb_spin.txt                      |   2 +-
 examples/SPIN/iron/in.spin.iron_cubic     |  60 ++++++
 examples/SPIN/nickel/in.spin.nickel_cubic |  60 ++++++
 src/.gitignore                            |   2 +
 src/SPIN/fix_precession_spin.cpp          | 215 +++++++++++++++++-----
 src/SPIN/fix_precession_spin.h            |  26 ++-
 tools/README                              |   1 +
 13 files changed, 392 insertions(+), 55 deletions(-)
 create mode 100644 doc/src/Eqs/fix_spin_cubic.jpg
 create mode 100644 doc/src/Eqs/fix_spin_cubic.tex
 create mode 100644 examples/SPIN/iron/in.spin.iron_cubic
 create mode 100644 examples/SPIN/nickel/in.spin.nickel_cubic

diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt
index 52c2e67e2e..58ca148555 100644
--- a/doc/src/Commands_all.txt
+++ b/doc/src/Commands_all.txt
@@ -83,7 +83,7 @@ An alphabetic list of all general LAMMPS commands.
 "molecule"_molecule.html,
 "ndx2group"_group2ndx.html,
 "neb"_neb.html,
-"neb_spin"_neb_spin.html,
+"neb/spin"_neb_spin.html,
 "neigh_modify"_neigh_modify.html,
 "neighbor"_neighbor.html,
 "newton"_newton.html,
diff --git a/doc/src/Eqs/fix_spin_cubic.jpg b/doc/src/Eqs/fix_spin_cubic.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..871641111c9e43edfd878c4fa138da7231b5bbd9
GIT binary patch
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HcmV?d00001

diff --git a/doc/src/Eqs/fix_spin_cubic.tex b/doc/src/Eqs/fix_spin_cubic.tex
new file mode 100644
index 0000000000..9c402294d7
--- /dev/null
+++ b/doc/src/Eqs/fix_spin_cubic.tex
@@ -0,0 +1,21 @@
+\documentclass[preview]{standalone}
+\usepackage{varwidth}
+\usepackage[utf8x]{inputenc}
+\usepackage{amsmath,amssymb,amsthm,bm}
+\begin{document}
+\begin{varwidth}{50in}
+  \begin{equation}
+    \bm{H}_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
+    \Big[
+    \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
+    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2 +
+    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2
+    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 +
+    \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
+    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \Big]
+    +K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n1} \right)^2
+    \left(\vec{s}_{i} \cdot \vec{n2} \right)^2
+    \left(\vec{s}_{i} \cdot \vec{n3} \right)^2 \nonumber
+  \end{equation}
+\end{varwidth}
+\end{document}
diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt
index af9fd4298c..eb7b6d81b8 100644
--- a/doc/src/Tools.txt
+++ b/doc/src/Tools.txt
@@ -77,6 +77,7 @@ Post-processing tools :h3
 "python"_#pythontools,
 "reax"_#reax_tool,
 "smd"_#smd,
+"spin"_#spin,
 "xmgrace"_#xmgrace :tb(c=6,ea=c,a=l)
 
 Miscellaneous tools :h3
@@ -511,6 +512,20 @@ Ernst Mach Institute in Germany (georg.ganzenmueller at emi.fhg.de).
 
 :line
 
+spin tool :h4,link(spin)
+
+The spin sub-directory contains a C file interpolate.c which can
+be compiled and used to perform a cubic polynomial interpolation of 
+the MEP following a GNEB calculation.
+
+See the README file in tools/spin/interpolate_gneb for more details.
+
+This tool was written by the SPIN package author, Julien
+Tranchida at Sandia National Labs (jtranch at sandia.gov, and by Aleksei 
+Ivanov, at University of Iceland (ali5 at hi.is).
+
+:line
+
 vim tool :h4,link(vim)
 
 The files in the tools/vim directory are add-ons to the VIM editor
diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index cf716df9ac..e224dc8096 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -62,12 +62,12 @@ Commands :h1
    mass
    message
    min_modify
-   min_spin
+   min/spin
    min_style
    minimize
    molecule
    neb
-   neb_spin
+   neb/spin
    neigh_modify
    neighbor
    newton
diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt
index 05814931ea..708b2bd7aa 100644
--- a/doc/src/fix_precession_spin.txt
+++ b/doc/src/fix_precession_spin.txt
@@ -14,19 +14,23 @@ fix ID group precession/spin style args :pre
 
 ID, group are documented in "fix"_fix.html command :ulb,l
 precession/spin = style name of this fix command :l
-style = {zeeman} or {anisotropy} :l
+style = {zeeman} or {anisotropy} or {cubic} :l
   {zeeman} args = H x y z
     H = intensity of the magnetic field (in Tesla)
     x y z = vector direction of the field
   {anisotropy} args = K x y z
     K = intensity of the magnetic anisotropy (in eV)
     x y z = vector direction of the anisotropy :pre
+  {cubic} args = K1 K2c n1x n1y n1x n2x n2y n2z n3x n3y n3z 
+    K1 and K2c = intensity of the magnetic anisotropy (in eV)
+    n1x to n3z = three direction vectors of the cubic anisotropy :pre
 :ule
 
 [Examples:]
 
 fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0
-fix 1 all precession/spin anisotropy 0.001 0.0 0.0 1.0
+fix 1 3 precession/spin anisotropy 0.001 0.0 0.0 1.0
+fix 1 iron precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
 fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.001 0.0 0.0 1.0 :pre
 
 [Description:]
@@ -50,10 +54,29 @@ for the magnetic spins in the defined group:
 with n defining the direction of the anisotropy, and K (in eV) its intensity.
 If K>0, an easy axis is defined, and if K<0, an easy plane is defined.
 
-In both cases, the choice of (x y z) imposes the vector direction for the force.
-Only the direction of the vector is important; it's length is ignored.
+Style {cubic} is used to simulate a cubic anisotropy, with three
+possible easy axis for the magnetic spins in the defined group: 
 
-Both styles can be combined within one single command line.
+:c,image(Eqs/fix_spin_cubic.jpg)
+
+with K1 and K2c (in eV) the intensity coefficients and 
+n1, n2 and n3 defining the three anisotropic directions
+defined by the command (from n1x to n3z). 
+For n1 = (100), n2 = (010), and n3 = (001), K1 < 0 defines an 
+iron type anisotropy (easy axis along the (001)-type cube
+edges), and K1 > 0 defines a nickel type anisotropy (easy axis
+along the (111)-type cube diagonals). 
+K2^c > 0 also defines easy axis along the (111)-type cube
+diagonals.
+See chapter 2 of "(Skomski)"_#Skomski1 for more details on cubic
+anisotropies.
+
+In all cases, the choice of (x y z) only imposes the vector
+directions for the forces. Only the direction of the vector is 
+important; it's length is ignored (the entered vectors are
+normalized).
+
+Those styles can be combined within one single command line.
 
 :line
 
@@ -85,3 +108,9 @@ package"_Build_package.html doc page for more info.
 "atom_style spin"_atom_style.html
 
 [Default:] none
+
+:line
+
+:link(Skomski1)
+[(Skomski)] Skomski, R. (2008). Simple models of magnetism.
+Oxford University Press.
diff --git a/doc/src/neb_spin.txt b/doc/src/neb_spin.txt
index 70c0fe2ab5..7dbd924cd2 100644
--- a/doc/src/neb_spin.txt
+++ b/doc/src/neb_spin.txt
@@ -6,7 +6,7 @@
 
 :line
 
-neb command :h3
+neb/spin command :h3
 
 [Syntax:]
 
diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic
new file mode 100644
index 0000000000..d4703a2959
--- /dev/null
+++ b/examples/SPIN/iron/in.spin.iron_cubic
@@ -0,0 +1,60 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/examples/SPIN/nickel/in.spin.nickel_cubic b/examples/SPIN/nickel/in.spin.nickel_cubic
new file mode 100644
index 0000000000..3c97b284ae
--- /dev/null
+++ b/examples/SPIN/nickel/in.spin.nickel_cubic
@@ -0,0 +1,60 @@
+# fcc nickel in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	fcc 3.524
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass		1 58.69
+
+set 		group all spin/random 31 0.63
+#set 		group all spin 0.63 0.0 0.0 1.0 
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
+pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 &
+				      zeeman 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 		2000
+
diff --git a/src/.gitignore b/src/.gitignore
index 9e10059ddb..764bc8c2f3 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -156,6 +156,8 @@
 /fix_nve_spin.h
 /fix_precession_spin.cpp
 /fix_precession_spin.h
+/fix_setforce_spin.cpp
+/fix_setforce_spin.h
 /min_spin.cpp
 /min_spin.h
 /neb_spin.cpp
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 9ee691c227..1ea134d367 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -25,8 +25,8 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-
 #include "atom.h"
+#include "error.h"
 #include "domain.h"
 #include "error.h"
 #include "fix_precession_spin.h"
@@ -35,6 +35,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
+#include "neigh_list.h"
 #include "respa.h"
 #include "update.h"
 #include "variable.h"
@@ -71,8 +72,12 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
   Ka = 0.0;
   nax = nay = naz = 0.0;
   Kax = Kay = Kaz = 0.0;
+  k1c = k2c = 0.0;
+  nc1x = nc1y = nc1z = 0.0;
+  nc2x = nc2y = nc2z = 0.0;
+  nc3x = nc3y = nc3z = 0.0;
 
-  zeeman_flag = aniso_flag = 0;
+  zeeman_flag = aniso_flag = cubic_flag = 0;
 
   int iarg = 3;
   while (iarg < narg) {
@@ -92,14 +97,61 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm
       nay = force->numeric(FLERR,arg[iarg+3]);
       naz = force->numeric(FLERR,arg[iarg+4]);
       iarg += 5;
+    } else if (strcmp(arg[iarg],"cubic") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix precession/spin command");
+      cubic_flag = 1;
+      k1c = force->numeric(FLERR,arg[iarg+1]);
+      k2c = force->numeric(FLERR,arg[iarg+2]);
+      nc1x = force->numeric(FLERR,arg[iarg+3]);
+      nc1y = force->numeric(FLERR,arg[iarg+4]);
+      nc1z = force->numeric(FLERR,arg[iarg+5]);
+      nc2x = force->numeric(FLERR,arg[iarg+6]);
+      nc2y = force->numeric(FLERR,arg[iarg+7]);
+      nc2z = force->numeric(FLERR,arg[iarg+8]);
+      nc3x = force->numeric(FLERR,arg[iarg+9]);
+      nc3y = force->numeric(FLERR,arg[iarg+10]);
+      nc3z = force->numeric(FLERR,arg[iarg+11]);
+      iarg += 12;
     } else error->all(FLERR,"Illegal precession/spin command");
   }
 
+  // normalize vectors
+
+  double inorm;
+  if (zeeman_flag) {
+    inorm = 1.0/sqrt(nhx*nhx + nhy*nhy + nhz*nhz);
+    nhx *= inorm;
+    nhy *= inorm;
+    nhz *= inorm;
+  }
+
+  if (aniso_flag) {
+    inorm = 1.0/sqrt(nax*nax + nay*nay + naz*naz);
+    nax *= inorm;
+    nay *= inorm;
+    naz *= inorm;
+  }
+  
+  if (cubic_flag) {
+    inorm = 1.0/sqrt(nc1x*nc1x + nc1y*nc1y + nc1z*nc1z);
+    nc1x *= inorm;
+    nc1y *= inorm;
+    nc1z *= inorm;
+    inorm = 1.0/sqrt(nc2x*nc2x + nc2y*nc2y + nc2z*nc2z);
+    nc2x *= inorm;
+    nc2y *= inorm;
+    nc2z *= inorm;
+    inorm = 1.0/sqrt(nc3x*nc3x + nc3y*nc3y + nc3z*nc3z);
+    nc3x *= inorm;
+    nc3y *= inorm;
+    nc3z *= inorm;
+  }
+
   degree2rad = MY_PI/180.0;
   time_origin = update->ntimestep;
 
   eflag = 0;
-  emag = 0.0;
+  eprec = 0.0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -130,8 +182,12 @@ void FixPrecessionSpin::init()
   const double mub = 5.78901e-5;                // in eV/T
   const double gyro = mub/hbar;                 // in rad.THz/T
 
-  H_field *= gyro;                              // in rad.THz
-  Ka /= hbar;                                   // in rad.THz
+  // convert field quantities to rad.THz
+
+  H_field *= gyro;
+  Kah = Ka/hbar;
+  k1ch = k1c/hbar;
+  k2ch = k2c/hbar;
 
   if (strstr(update->integrate_style,"respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
@@ -185,53 +241,60 @@ void FixPrecessionSpin::post_force(int /* vflag */)
   if (varflag != CONSTANT) {
     modify->clearstep_compute();
     modify->addstep_compute(update->ntimestep + 1);
-    set_magneticprecession();                   // update mag. field if time-dep.
+    set_magneticprecession();		// update mag. field if time-dep.
   }
 
-  double **sp = atom->sp;
+  int *mask = atom->mask;
   double **fm = atom->fm;
-  double spi[3], fmi[3];
+  double **sp = atom->sp;
   const int nlocal = atom->nlocal;
-
+  double spi[3], fmi[3], epreci;
+  
   eflag = 0;
-  emag = 0.0;
-
+  eprec = 0.0;
   for (int i = 0; i < nlocal; i++) {
-    spi[0] = sp[i][0];
-    spi[1] = sp[i][1];
-    spi[2] = sp[i][2];
-    fmi[0] = fmi[1] = fmi[2] = 0.0;
+    if (mask[i] & groupbit) {
+      epreci = 0.0;
+      spi[0] = sp[i][0];
+      spi[1] = sp[i][1];
+      spi[2] = sp[i][2];
+      fmi[0] = fmi[1] = fmi[2] = 0.0;
 
-    if (zeeman_flag) {          // compute Zeeman interaction
-      compute_zeeman(i,fmi);
-      emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+      if (zeeman_flag) {          // compute Zeeman interaction
+        compute_zeeman(i,fmi);
+        epreci -= hbar*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
+      }
+
+      if (aniso_flag) {           // compute magnetic anisotropy
+        compute_anisotropy(spi,fmi);
+        epreci -= compute_anisotropy_energy(spi);
+      }
+
+      if (cubic_flag) {		// compute cubic anisotropy
+	compute_cubic(spi,fmi);
+	epreci -= compute_cubic_energy(spi);
+      }
+
+      eprec += epreci;
+      fm[i][0] += fmi[0];
+      fm[i][1] += fmi[1];
+      fm[i][2] += fmi[2];
     }
-
-    if (aniso_flag) {           // compute magnetic anisotropy
-      compute_anisotropy(spi,fmi);
-      emag -= 0.5*(spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]);
-    }
-
-    fm[i][0] += fmi[0];
-    fm[i][1] += fmi[1];
-    fm[i][2] += fmi[2];
   }
-  emag *= hbar;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double fmi[3])
 {
-  if (zeeman_flag) {
-    compute_zeeman(i,fmi);
-  }
-  if (aniso_flag) {
-    compute_anisotropy(spi,fmi);
+  int *mask = atom->mask;
+  if (mask[i] & groupbit) {
+    if (zeeman_flag) compute_zeeman(i,fmi);
+    if (aniso_flag) compute_anisotropy(spi,fmi);
+    if (cubic_flag) compute_cubic(spi,fmi);
   }
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 void FixPrecessionSpin::compute_zeeman(int i, double fmi[3])
@@ -254,6 +317,16 @@ void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3])
 
 /* ---------------------------------------------------------------------- */
 
+double FixPrecessionSpin::compute_anisotropy_energy(double spi[3])
+{
+  double energy = 0.0;
+  double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2];
+  energy = Ka*scalar*scalar;
+  return energy; 
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
   if (ilevel == ilevel_respa) post_force(vflag);
@@ -264,17 +337,75 @@ void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 void FixPrecessionSpin::set_magneticprecession()
 {
   if (zeeman_flag) {
-          hx = H_field*nhx;
-          hy = H_field*nhy;
-          hz = H_field*nhz;
+    hx = H_field*nhx;
+    hy = H_field*nhy;
+    hz = H_field*nhz;
   }
   if (aniso_flag) {
-          Kax = 2.0*Ka*nax;
-          Kay = 2.0*Ka*nay;
-          Kaz = 2.0*Ka*naz;
+    Kax = 2.0*Kah*nax;
+    Kay = 2.0*Kah*nay;
+    Kaz = 2.0*Kah*naz;
   }
 }
 
+/* ----------------------------------------------------------------------
+   compute cubic aniso energy of spin i
+------------------------------------------------------------------------- */
+
+double FixPrecessionSpin::compute_cubic_energy(double spi[3])
+{
+  double energy = 0.0;
+  double skx,sky,skz;
+
+  skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z;
+  sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z;
+  skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z;
+
+  energy = k1c*(skx*skx*sky*sky + sky*sky*skz*skz + skx*skx*skz*skz);
+  energy += k2c*skx*skx*sky*sky*skz*skz;
+
+  return energy;
+}
+
+/* ----------------------------------------------------------------------
+   compute cubic anisotropy interaction for spin i
+------------------------------------------------------------------------- */
+
+void FixPrecessionSpin::compute_cubic(double spi[3], double fmi[3])
+{
+  double skx,sky,skz,skx2,sky2,skz2;
+  double four1,four2,four3,fourx,foury,fourz;
+  double six1,six2,six3,sixx,sixy,sixz;
+
+  skx = spi[0]*nc1x+spi[1]*nc1y+spi[2]*nc1z;
+  sky = spi[0]*nc2x+spi[1]*nc2y+spi[2]*nc2z;
+  skz = spi[0]*nc3x+spi[1]*nc3y+spi[2]*nc3z;
+
+  skx2 = skx*skx;
+  sky2 = sky*sky;
+  skz2 = skz*skz;
+
+  four1 = 2.0*skx*(sky2+skz2);
+  four2 = 2.0*sky*(skx2+skz2);
+  four3 = 2.0*skz*(skx2+sky2);
+
+  fourx = k1ch*(nc1x*four1 + nc2x*four2 + nc3x*four3);
+  foury = k1ch*(nc1y*four1 + nc2y*four2 + nc3y*four3);
+  fourz = k1ch*(nc1z*four1 + nc2z*four2 + nc3z*four3);
+
+  six1 = 2.0*skx*sky2*skz2;
+  six2 = 2.0*sky*skx2*skz2;
+  six3 = 2.0*skz*skx2*sky2;
+  
+  sixx = k2ch*(nc1x*six1 + nc2x*six2 + nc3x*six3);
+  sixy = k2ch*(nc1y*six1 + nc2y*six2 + nc3y*six3);
+  sixz = k2ch*(nc1z*six1 + nc2z*six2 + nc3z*six3);
+  
+  fmi[0] += fourx + sixx;
+  fmi[1] += foury + sixy;
+  fmi[2] += fourz + sixz;
+}
+
 /* ----------------------------------------------------------------------
    potential energy in magnetic field
 ------------------------------------------------------------------------- */
@@ -284,10 +415,10 @@ double FixPrecessionSpin::compute_scalar()
   // only sum across procs one time
 
   if (eflag == 0) {
-    MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world);
+    MPI_Allreduce(&eprec,&eprec_all,1,MPI_DOUBLE,MPI_SUM,world);
     eflag = 1;
   }
-  return emag_all;
+  return eprec_all;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h
index 1db4d32ae9..0037784a48 100644
--- a/src/SPIN/fix_precession_spin.h
+++ b/src/SPIN/fix_precession_spin.h
@@ -39,11 +39,20 @@ class FixPrecessionSpin : public Fix {
   void min_post_force(int);
   double compute_scalar();
 
-  int zeeman_flag, aniso_flag;
+  int zeeman_flag, aniso_flag, cubic_flag;
   void compute_single_precession(int, double *, double *);
   void compute_zeeman(int, double *);
-  void compute_anisotropy(double *, double *);
+  
+  // uniaxial aniso calculations
 
+  void compute_anisotropy(double *, double *);
+  double compute_anisotropy_energy(double *);
+
+  // cubic aniso calculations
+
+  void compute_cubic(double *, double *);
+  double compute_cubic_energy(double *);
+ 
  protected:
   int style; 			// style of the magnetic precession
 
@@ -52,7 +61,7 @@ class FixPrecessionSpin : public Fix {
   int ilevel_respa;
   int time_origin;
   int eflag;
-  double emag, emag_all;
+  double eprec, eprec_all;
 
   int varflag;
   int magfieldstyle;
@@ -67,10 +76,19 @@ class FixPrecessionSpin : public Fix {
 
   // magnetic anisotropy intensity and direction
 
-  double Ka;
+  double Ka;			// aniso const. in eV
+  double Kah;			// aniso const. in rad.THz
   double nax, nay, naz;
   double Kax, Kay, Kaz; 	// temp. force variables
 
+  // cubic anisotropy intensity
+
+  double k1c,k2c;		// cubic const. in eV
+  double k1ch,k2ch;		// cubic const. in rad.THz
+  double nc1x,nc1y,nc1z;
+  double nc2x,nc2y,nc2z;
+  double nc3x,nc3y,nc3z;
+
   void set_magneticprecession();
 
 };
diff --git a/tools/README b/tools/README
index 6bf7d6b878..54f8d86898 100644
--- a/tools/README
+++ b/tools/README
@@ -39,6 +39,7 @@ pymol_asphere	       convert LAMMPS output of ellipsoids to PyMol format
 python		       Python scripts for post-processing LAMMPS output
 reax	       	       Tools for analyzing output of ReaxFF simulations
 smd                    convert Smooth Mach Dynamics triangles to VTK
+spin                   perform a cubic polynomial interpolation of a GNEB MEP
 vim		       add-ons to VIM editor for editing LAMMPS input scripts
 xmgrace                a collection of scripts to generate xmgrace plots
 

From 8e18f2bf7eb0bd8bbaeb8dd1bc2784ce8d54dafb Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 13 May 2019 17:32:44 -0600
Subject: [PATCH 145/311] Commit2 JT 051319 - corrected doc issues

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

diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index 352a38af84..ae967c0927 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -905,7 +905,7 @@ SPIN package :link(PKG-SPIN),h4
 Model atomic magnetic spins classically, coupled to atoms moving in
 the usual manner via MD.  Various pair, fix, and compute styles.
 
-[Author:] Julian Tranchida (Sandia).
+[Author:] Julien Tranchida (Sandia).
 
 [Supporting info:]
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 8259873222..7ee134bf3e 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -57,8 +57,10 @@ alchemical
 AlCu
 Alderton
 Alejandre
+Aleksei
 alessandro
 Alessandro
+ali
 aliceblue
 Allinger
 allocaters
@@ -87,6 +89,7 @@ anharmonic
 anharmonicity
 aniso
 anisotropic
+anisotropies
 anisotropy
 ansi
 antiquewhite
@@ -1193,6 +1196,7 @@ Itsets
 itype
 itypeN
 iva
+Ivanov
 Ivector
 Iw
 ixcm
@@ -1249,6 +1253,7 @@ jpg
 JPG
 jpl
 Jth
+jtranch
 jtype
 jtypeN
 Juelich
@@ -2499,6 +2504,7 @@ sizex
 sj
 sjplimp
 sjtu
+Skomski
 skyblue
 Skylake
 slateblue

From 52e3aeab3307d8d4351d47937232e2b56e5b2f97 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 May 2019 21:05:26 -0400
Subject: [PATCH 146/311] revert incorrect changes in commands_list.txt

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

diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt
index e224dc8096..cf716df9ac 100644
--- a/doc/src/commands_list.txt
+++ b/doc/src/commands_list.txt
@@ -62,12 +62,12 @@ Commands :h1
    mass
    message
    min_modify
-   min/spin
+   min_spin
    min_style
    minimize
    molecule
    neb
-   neb/spin
+   neb_spin
    neigh_modify
    neighbor
    newton

From d8fb17e2cb2f53a295f4c7f9f074c723405574ac Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 May 2019 10:01:43 -0400
Subject: [PATCH 147/311] Step version string for next patch release

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

diff --git a/doc/lammps.1 b/doc/lammps.1
index db2cc16b67..ac23e7abf8 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "30 April 2019" "2019-04-30"
+.TH LAMMPS "15 May 2019" "2019-05-15"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index b4cf8487a3..396155cc45 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
 <!-- HTML_ONLY -->
 <HEAD>
 <TITLE>LAMMPS Users Manual</TITLE>
-<META NAME="docnumber" CONTENT="30 Apr 2019 version">
+<META NAME="docnumber" CONTENT="15 May 2019 version">
 <META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
 <META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
 </HEAD>
@@ -21,7 +21,7 @@
 :line
 
 LAMMPS Documentation :c,h1
-30 Apr 2019 version :c,h2
+15 May 2019 version :c,h2
 
 "What is a LAMMPS version?"_Manual_version.html
 
diff --git a/src/version.h b/src/version.h
index 7220b2c277..0377cb9b35 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "30 Apr 2019"
+#define LAMMPS_VERSION "15 May 2019"

From a26dc1b356e914ed185e3a24316481c945de1578 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 May 2019 14:35:41 -0400
Subject: [PATCH 148/311] allow using -DLAMMPS_BIGBIG also with CMake

---
 cmake/CMakeLists.txt | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 63bc168271..f4312de0fd 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -1124,9 +1124,6 @@ if(PKG_OPT)
 endif()
 
 if(PKG_USER-INTEL)
-  if(LAMMPS_SIZES STREQUAL BIGBIG)
-    message(FATAL_ERROR "The USER-INTEL Package is not compatible with -DLAMMPS_BIGBIG")
-  endif()
   add_definitions(-DLMP_USER_INTEL)
 
   set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")

From 4a4dcef7b73f2f6892c2557004969f0eb11d7202 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 May 2019 21:51:03 -0400
Subject: [PATCH 149/311] whitespace cleanup in pair style e3b

---
 src/USER-MISC/pair_e3b.cpp | 280 ++++++++++++++++++-------------------
 1 file changed, 140 insertions(+), 140 deletions(-)

diff --git a/src/USER-MISC/pair_e3b.cpp b/src/USER-MISC/pair_e3b.cpp
index 1be5f5100d..43b472594a 100644
--- a/src/USER-MISC/pair_e3b.cpp
+++ b/src/USER-MISC/pair_e3b.cpp
@@ -14,6 +14,11 @@
    contact: stevene.strong at gmail dot com
 ------------------------------------------------------------------------- */
 
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+
 #include "pair_e3b.h"
 
 #include "atom.h"
@@ -28,11 +33,6 @@
 #include "domain.h"
 #include "citeme.h"
 
-#include <cmath>
-#include <cstdio>
-#include <cstdlib>
-#include <cstring>
-
 //these are defined here to avoid confusing hardcoded indicies, but
 //they do not allow flexibility. If they are changed the code will break
 #define DIM 3
@@ -149,92 +149,92 @@ void PairE3B::compute(int eflag, int vflag)
       //two body interaction
       //not shifted b/c k2=4.87/A, so at cutoff (5.2A) e^(-kr) = 1e-11
       if (rsq < rc2sq) {
-	tmpr    = sqrt(rsq);
-	tmpexp  = e2 * exp(-k2*tmpr);
-	fpair   = k2 * tmpexp / tmpr;
+        tmpr    = sqrt(rsq);
+        tmpexp  = e2 * exp(-k2*tmpr);
+        fpair   = k2 * tmpexp / tmpr;
 
-	fxtmp    = delx*fpair;
-	fytmp    = dely*fpair;
-	fztmp    = delz*fpair;
-	fix     += fxtmp;
-	fiy     += fytmp;
-	fiz     += fztmp;
-	f[j][0] -= fxtmp;
-	f[j][1] -= fytmp;
-	f[j][2] -= fztmp;
+        fxtmp    = delx*fpair;
+        fytmp    = dely*fpair;
+        fztmp    = delz*fpair;
+        fix     += fxtmp;
+        fiy     += fytmp;
+        fiz     += fztmp;
+        f[j][0] -= fxtmp;
+        f[j][1] -= fytmp;
+        f[j][2] -= fztmp;
 
-	if (evflag) {
-	  ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz);
-	  pvector[0] += tmpexp;
-	}
+        if (evflag) {
+          ev_tally(i,j,nlocal,newton_pair,tmpexp,0.0,fpair,delx,dely,delz);
+          pvector[0] += tmpexp;
+        }
       } //end if rsq<rc2sq
 
       //accumulate info about each OH pair for later 3body stuff
       //test OO distance with augmented cutoff to account for dangling Hs
       if (rsq < rc3deltaSq) {
-	//pairO and pairH are set here even if no Hs are within the cutoff
-	//in that case, npair is not incremented and they will be overwritten
-	pairO[npair][0] = i;
-	pairO[npair][1] = j;
-	addedH = false;
+        //pairO and pairH are set here even if no Hs are within the cutoff
+        //in that case, npair is not incremented and they will be overwritten
+        pairO[npair][0] = i;
+        pairO[npair][1] = j;
+        addedH = false;
 
-	for (kk=0; kk<NUMO; kk++) {
-	  k  = pairO[npair][kk];
-	  otherO = pairO[npair][(kk+1)%2];
-	  for (hh=0; hh<NUMH; hh++) {
-	    h=atom->map(tag[otherO]+hh+1);
-	    //if hydrogen atom is missing, bond potential or shake will
-	    //catch this, so don't need to check here
-	    //if (h<0)
-	    //  error->one(FLERR,"hydrogen atom missing");
-	    h = domain->closest_image(otherO,h);
-	    pairH[npair][kk][hh] = h;
+        for (kk=0; kk<NUMO; kk++) {
+          k  = pairO[npair][kk];
+          otherO = pairO[npair][(kk+1)%2];
+          for (hh=0; hh<NUMH; hh++) {
+            h=atom->map(tag[otherO]+hh+1);
+            //if hydrogen atom is missing, bond potential or shake will
+            //catch this, so don't need to check here
+            //if (h<0)
+            //  error->one(FLERR,"hydrogen atom missing");
+            h = domain->closest_image(otherO,h);
+            pairH[npair][kk][hh] = h;
 
-	    delxh = x[k][0] - x[h][0];
-	    delyh = x[k][1] - x[h][1];
-	    delzh = x[k][2] - x[h][2];
-	    rsqh = delxh*delxh + delyh*delyh + delzh*delzh;
+            delxh = x[k][0] - x[h][0];
+            delyh = x[k][1] - x[h][1];
+            delzh = x[k][2] - x[h][2];
+            rsqh = delxh*delxh + delyh*delyh + delzh*delzh;
 
-	    if (rsqh < rc3sq) {
+            if (rsqh < rc3sq) {
 
-	      tmpr         = sqrt(rsqh);
-	      tmpexp       = exp(-k3*tmpr);
-	      if (tmpr > rs) {
-		scFact1    = rc3-tmpr;
-		scFact2    = sc_num + 2*tmpr;
-		scEng      = scFact1*scFact1*scFact2*sc_denom;
-		scDer      = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom;
-	      } else  {
-		scDer = k3;
-		scEng = 1.0;
-	      }
+              tmpr         = sqrt(rsqh);
+              tmpexp       = exp(-k3*tmpr);
+              if (tmpr > rs) {
+                scFact1    = rc3-tmpr;
+                scFact2    = sc_num + 2*tmpr;
+                scEng      = scFact1*scFact1*scFact2*sc_denom;
+                scDer      = k3*scEng - 6*scFact1*(rs-tmpr)*sc_denom;
+              } else  {
+                scDer = k3;
+                scEng = 1.0;
+              }
 
-	      //need to keep fpair3 separate from del3 for virial
-	      fpair3[npair][kk][hh]  = scDer*tmpexp/tmpr;
-	      tmpexp                *= scEng;
-	      exps[npair][kk][hh]    = tmpexp;
-	      del3[npair][kk][hh][0] = delxh;
-	      del3[npair][kk][hh][1] = delyh;
-	      del3[npair][kk][hh][2] = delzh;
+              //need to keep fpair3 separate from del3 for virial
+              fpair3[npair][kk][hh]  = scDer*tmpexp/tmpr;
+              tmpexp                *= scEng;
+              exps[npair][kk][hh]    = tmpexp;
+              del3[npair][kk][hh][0] = delxh;
+              del3[npair][kk][hh][1] = delyh;
+              del3[npair][kk][hh][2] = delzh;
 
-	      //accumulate global vector of sum(e^kr)
-	      //tags start at 1, so subtract one to index sumExp
-	      sumExp[tag[k]-1] += tmpexp;
-	      sumExp[tag[h]-1] += tmpexp;
+              //accumulate global vector of sum(e^kr)
+              //tags start at 1, so subtract one to index sumExp
+              sumExp[tag[k]-1] += tmpexp;
+              sumExp[tag[h]-1] += tmpexp;
 
-	      addedH = true;
-	    } else {
-	      exps  [npair][kk][hh] = 0.0;
-	      fpair3[npair][kk][hh] = 0.0;
-	    } //if < rc3sq
-	  } //end loop through 2 Hs
-	} //end for kk in NUMO
-	//if added a pair, check if array is too small and grow
-	if (addedH) {
-	  npair++;
-	  if (npair >= pairmax)
-	    error->one(FLERR,"neigh is too small");
-	}
+              addedH = true;
+            } else {
+              exps  [npair][kk][hh] = 0.0;
+              fpair3[npair][kk][hh] = 0.0;
+            } //if < rc3sq
+          } //end loop through 2 Hs
+        } //end for kk in NUMO
+        //if added a pair, check if array is too small and grow
+        if (addedH) {
+          npair++;
+          if (npair >= pairmax)
+            error->one(FLERR,"neigh is too small");
+        }
       } //end if < rc3deltaSq
     } //end for jj neigh
 
@@ -257,77 +257,77 @@ void PairE3B::compute(int eflag, int vflag)
       i      = pairO[ii][kk];
       otherO = (kk+1)%2;
       partB = eb*(  sumExp[tag[pairO[ii][otherO]   ]-1]
-		    + sumExp[tag[pairH[ii][otherO][0]]-1]
-		    + sumExp[tag[pairH[ii][otherO][1]]-1]
-		    - 2*(exps[ii][otherO][0] + exps[ii][otherO][1]));
+                    + sumExp[tag[pairH[ii][otherO][0]]-1]
+                    + sumExp[tag[pairH[ii][otherO][1]]-1]
+                    - 2*(exps[ii][otherO][0] + exps[ii][otherO][1]));
       partC = ec*(sumExp[tag[i]-1] - exps[ii][kk][0] - exps[ii][kk][1]);
 
       for (hh=0; hh<NUMH; hh++) {
-	j  = pairH[ii][kk][hh];
+        j  = pairH[ii][kk][hh];
 
-	//type A
-	otherH = (hh+1)%2;
-	j2 = pairH[ii][kk][otherH];
+        //type A
+        otherH = (hh+1)%2;
+        j2 = pairH[ii][kk][otherH];
 
-	partA = ea*(sumExp[tag[j2]-1] - exps[ii][kk][otherH]); //not full energy yet
-	fpair = partA*fpair3[ii][kk][hh];
-	fxtmp = fpair*del3[ii][kk][hh][0];
-	fytmp = fpair*del3[ii][kk][hh][1];
-	fztmp = fpair*del3[ii][kk][hh][2];
+        partA = ea*(sumExp[tag[j2]-1] - exps[ii][kk][otherH]); //not full energy yet
+        fpair = partA*fpair3[ii][kk][hh];
+        fxtmp = fpair*del3[ii][kk][hh][0];
+        fytmp = fpair*del3[ii][kk][hh][1];
+        fztmp = fpair*del3[ii][kk][hh][2];
 
-	f[i][0] += fxtmp;
-	f[i][1] += fytmp;
-	f[i][2] += fztmp;
-	f[j][0] -= fxtmp;
-	f[j][1] -= fytmp;
-	f[j][2] -= fztmp;
+        f[i][0] += fxtmp;
+        f[i][1] += fytmp;
+        f[i][2] += fztmp;
+        f[j][0] -= fxtmp;
+        f[j][1] -= fytmp;
+        f[j][2] -= fztmp;
 
-	if (evflag) {
-	  evdwl = partA*exps[ii][kk][hh]*0.5; //mult by exp on this H
-	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
-		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  pvector[1] += evdwl;
-	}
+        if (evflag) {
+          evdwl = partA*exps[ii][kk][hh]*0.5; //mult by exp on this H
+          ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+                   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+          pvector[1] += evdwl;
+        }
 
-	//type B
-	fpair = partB*fpair3[ii][kk][hh];
-	fxtmp = fpair*del3[ii][kk][hh][0];
-	fytmp = fpair*del3[ii][kk][hh][1];
-	fztmp = fpair*del3[ii][kk][hh][2];
+        //type B
+        fpair = partB*fpair3[ii][kk][hh];
+        fxtmp = fpair*del3[ii][kk][hh][0];
+        fytmp = fpair*del3[ii][kk][hh][1];
+        fztmp = fpair*del3[ii][kk][hh][2];
 
-	f[i][0] += fxtmp;
-	f[i][1] += fytmp;
-	f[i][2] += fztmp;
-	f[j][0] -= fxtmp;
-	f[j][1] -= fytmp;
-	f[j][2] -= fztmp;
+        f[i][0] += fxtmp;
+        f[i][1] += fytmp;
+        f[i][2] += fztmp;
+        f[j][0] -= fxtmp;
+        f[j][1] -= fytmp;
+        f[j][2] -= fztmp;
 
-	if (evflag) {
-	  evdwl = partB*exps[ii][kk][hh]*0.5; //mult by exp on this H
-	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
-		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  pvector[2] += evdwl;
-	}
+        if (evflag) {
+          evdwl = partB*exps[ii][kk][hh]*0.5; //mult by exp on this H
+          ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+                   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+          pvector[2] += evdwl;
+        }
 
-	//type C
-	fpair = partC*fpair3[ii][kk][hh];
-	fxtmp = fpair*del3[ii][kk][hh][0];
-	fytmp = fpair*del3[ii][kk][hh][1];
-	fztmp = fpair*del3[ii][kk][hh][2];
+        //type C
+        fpair = partC*fpair3[ii][kk][hh];
+        fxtmp = fpair*del3[ii][kk][hh][0];
+        fytmp = fpair*del3[ii][kk][hh][1];
+        fztmp = fpair*del3[ii][kk][hh][2];
 
-	f[i][0] += fxtmp;
-	f[i][1] += fytmp;
-	f[i][2] += fztmp;
-	f[j][0] -= fxtmp;
-	f[j][1] -= fytmp;
-	f[j][2] -= fztmp;
+        f[i][0] += fxtmp;
+        f[i][1] += fytmp;
+        f[i][2] += fztmp;
+        f[j][0] -= fxtmp;
+        f[j][1] -= fytmp;
+        f[j][2] -= fztmp;
 
-	if (evflag) {
-	  evdwl = partC*exps[ii][kk][hh]*0.5; //mult by exp on this H
-	  ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
-		   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
-	  pvector[3] += evdwl;
-	}
+        if (evflag) {
+          evdwl = partC*exps[ii][kk][hh]*0.5; //mult by exp on this H
+          ev_tally(i,j,nlocal,newton_pair,evdwl, 0.0,fpair,
+                   del3[ii][kk][hh][0],del3[ii][kk][hh][1],del3[ii][kk][hh][2]);
+          pvector[3] += evdwl;
+        }
       } //end for hh in NUMH
     } //end for kk in NUMO
   } //end for ii in npairs
@@ -365,8 +365,8 @@ void PairE3B::allocateE3B()
   for (ii=0; ii<pairmax; ii++)
     for (jj=0; jj<NUMO; jj++)
       for (kk=0; kk<NUMH; kk++)
-	for (ll=0; ll<DIM; ll++)
-	  del3[ii][jj][kk][ll] = 0.0;
+        for (ll=0; ll<DIM; ll++)
+          del3[ii][jj][kk][ll] = 0.0;
 
   natoms=atom->natoms;
   maxID=find_maxID();
@@ -532,7 +532,7 @@ static const char cite_E3B3[] =
 void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
   if (repeatFlag) {
     error->all(FLERR,
-	       "Cannot request two different sets of preset parameters");
+               "Cannot request two different sets of preset parameters");
   }
   repeatFlag=true;
 
@@ -557,8 +557,8 @@ void PairE3B::presetParam(const int flag,bool &repeatFlag,double &bondL) {
   } else {
     char str[256];
     snprintf(str,256,
-	     "Pre-defined E3B parameters have not been set for %s units.",
-	     update->unit_style);
+             "Pre-defined E3B parameters have not been set for %s units.",
+             update->unit_style);
       error->all(FLERR,str);
   }
 

From 1d5ada136a8021c34f2aad7223f394a1b49b2ac1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 13 May 2019 21:51:45 -0400
Subject: [PATCH 150/311] should set one_coeff flag to 1 in potentials
 requiring 'pair_coeff * *'

---
 src/USER-MISC/pair_ilp_graphene_hbn.cpp       | 1 +
 src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index 0f0b8fa78f..a41c660b7b 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -47,6 +47,7 @@ using namespace LAMMPS_NS;
 PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
 {
   restartinfo = 0;
+  one_coeff = 1;
 
   // initialize element to parameter maps
   nelements = 0;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index ee7071b1c7..e73278968d 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -47,6 +47,7 @@ using namespace LAMMPS_NS;
 PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
 {
   restartinfo = 0;
+  one_coeff = 1;
 
   // initialize element to parameter maps
   nelements = 0;

From 2c51511325f0486955ae2e9eb31b074543e7cce3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 May 2019 15:49:41 -0400
Subject: [PATCH 151/311] update logfiles for SPIN package with cubic
 anisotropy

---
 .../SPIN/iron/log.11May18.spin.iron.g++.1     | 1115 ----------------
 .../SPIN/iron/log.11May18.spin.iron.g++.4     | 1115 ----------------
 .../SPIN/iron/log.30Apr19.spin.iron.g++.1     | 1117 +++++++++++++++++
 .../SPIN/iron/log.30Apr19.spin.iron.g++.4     | 1117 +++++++++++++++++
 .../iron/log.30Apr19.spin.iron_cubic.g++.1    |  161 +++
 .../iron/log.30Apr19.spin.iron_cubic.g++.4    |  161 +++
 ...el.g++.1 => log.30Apr19.spin.nickel.g++.1} |   28 +-
 ...el.g++.4 => log.30Apr19.spin.nickel.g++.4} |   28 +-
 .../log.30Apr19.spin.nickel_cubic.g++.1       |  160 +++
 .../log.30Apr19.spin.nickel_cubic.g++.4       |  160 +++
 10 files changed, 2906 insertions(+), 2256 deletions(-)
 delete mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.1
 delete mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.4
 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
 create mode 100644 examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
 rename examples/SPIN/nickel/{log.11May18.spin.nickel.g++.1 => log.30Apr19.spin.nickel.g++.1} (89%)
 rename examples/SPIN/nickel/{log.11May18.spin.nickel.g++.4 => log.30Apr19.spin.nickel.g++.4} (89%)
 create mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
 create mode 100644 examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4

diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 b/examples/SPIN/iron/log.11May18.spin.iron.g++.1
deleted file mode 100644
index 1b27478002..0000000000
--- a/examples/SPIN/iron/log.11May18.spin.iron.g++.1
+++ /dev/null
@@ -1,1115 +0,0 @@
-LAMMPS (11 May 2018)
-# bcc iron in a 3d periodic box
-
-clear
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	bcc 2.8665
-Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
-  1 by 1 by 1 MPI processor grid
-create_atoms 	1 box
-Created 250 atoms
-  Time spent = 0.000727415 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-
-set 		group all spin/random 31 2.2
-  250 settings made for spin/random
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		50000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.77337
-  ghost atom cutoff = 5.77337
-  binsize = 2.88668, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
-Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
-       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
-      50        0.005  0.076456974    9316.7659    96.663685  -0.86504718    3.1111957   -1070.7504   -1067.6392 
-     100         0.01  0.076456983    9488.3743    86.965803  -0.88035771    2.7990619   -1070.4383   -1067.6392 
-     150        0.015  0.076456973    9589.0566    72.421197   -0.8996913    2.3309324   -1069.9702   -1067.6392 
-     200         0.02  0.076456944    9415.3095    55.633188    -0.921682    1.7905973   -1069.4298   -1067.6392 
-     250        0.025  0.076456953    8878.9394    39.802206  -0.94649004    1.2810649   -1068.9203   -1067.6392 
-     300         0.03  0.076457027    8203.3388    27.882295  -0.97253854    0.8974133   -1068.5366   -1067.6392 
-     350        0.035  0.076457103     7720.309    21.776538  -0.99708692   0.70089477   -1068.3401   -1067.6392 
-     400         0.04  0.076457117    7531.0683    21.857102   -1.0190244   0.70348778   -1068.3427   -1067.6392 
-     450        0.045  0.076457072    7479.8073    26.959407   -1.0389343   0.86770942   -1068.5069   -1067.6392 
-     500         0.05  0.076457001    7461.6683     34.92521   -1.0582008     1.124095   -1068.7633   -1067.6392 
-     550        0.055  0.076456962    7396.1112    43.405912   -1.0785156     1.397053   -1069.0363   -1067.6392 
-     600         0.06  0.076456997     7121.894    50.544844    -1.102048     1.626825   -1069.2661   -1067.6392 
-     650        0.065  0.076457079    6683.4805    55.261218   -1.1296588    1.7786252   -1069.4179   -1067.6392 
-     700         0.07  0.076457136    6313.6896     57.25083   -1.1595102    1.8426624   -1069.4819   -1067.6392 
-     750        0.075  0.076457132    6199.0363    56.934336   -1.1893875    1.8324758   -1069.4717   -1067.6392 
-     800         0.08  0.076457116     6265.997    55.266343   -1.2181223    1.7787901    -1069.418   -1067.6392 
-     850        0.085  0.076457116    6326.5886    53.376453   -1.2443326    1.7179626   -1069.3572   -1067.6392 
-     900         0.09  0.076457121    6336.1261    52.279557   -1.2676425    1.6826581   -1069.3219   -1067.6392 
-     950        0.095  0.076457122    6288.4204    52.667743   -1.2902335    1.6951522   -1069.3344   -1067.6392 
-    1000          0.1  0.076457135    6122.1622    54.684094    -1.314147      1.76005   -1069.3993   -1067.6392 
-    1050        0.105  0.076457155    5830.2219    57.880399   -1.3392396    1.8629256   -1069.5022   -1067.6392 
-    1100         0.11  0.076457162    5477.4214    61.505616   -1.3662331     1.979606   -1069.6188   -1067.6392 
-    1150        0.115  0.076457195    5194.1423    64.810972   -1.3984474    2.0859914   -1069.7252   -1067.6392 
-    1200         0.12  0.076457219    5096.2484    67.147472    -1.438326    2.1611935   -1069.8004   -1067.6392 
-    1250        0.125  0.076457214    5180.7444    67.957533   -1.4822383    2.1872659   -1069.8265   -1067.6392 
-    1300         0.13  0.076457208    5332.4483     66.96652   -1.5226303    2.1553694   -1069.7946   -1067.6392 
-    1350        0.135  0.076457225    5441.1287    64.471602   -1.5553539    2.0750686   -1069.7143   -1067.6392 
-    1400         0.14  0.076457244    5466.8622    61.292592   -1.5804721    1.9727496    -1069.612   -1067.6392 
-    1450        0.145   0.07645724     5403.309    58.518161   -1.6006864    1.8834524   -1069.5227   -1067.6392 
-    1500         0.15  0.076457224    5275.2171      57.1713   -1.6196756    1.8401027   -1069.4793   -1067.6392 
-    1550        0.155  0.076457217    5122.7481    57.878063   -1.6407322    1.8628504   -1069.5021   -1067.6392 
-    1600         0.16  0.076457217    4968.5049    60.639452   -1.6657935    1.9517278    -1069.591   -1067.6392 
-    1650        0.165  0.076457208    4850.1861    64.668839    -1.690847    2.0814168   -1069.7206   -1067.6392 
-    1700         0.17  0.076457217    4809.0194    68.693586   -1.7087416    2.2109564   -1069.8502   -1067.6392 
-    1750        0.175  0.076457274    4835.8611    71.611033   -1.7188587    2.3048567   -1069.9441   -1067.6392 
-    1800         0.18  0.076457318    4929.7428    72.815077   -1.7280248    2.3436098   -1069.9828   -1067.6392 
-    1850        0.185  0.076457279    5036.6365    72.102335   -1.7426092    2.3206696   -1069.9599   -1067.6392 
-    1900         0.19  0.076457222    5116.2436    69.579977   -1.7638235    2.2394856   -1069.8787   -1067.6392 
-    1950        0.195  0.076457228    5207.2334    65.715745   -1.7895824    2.1151122   -1069.7543   -1067.6392 
-    2000          0.2  0.076457288    5216.0413    61.340972   -1.8174915    1.9743068   -1069.6135   -1067.6392 
-    2050        0.205  0.076457267    5023.1601    57.468628   -1.8456914    1.8496724   -1069.4889   -1067.6392 
-    2100         0.21  0.076457198    4748.7818    55.033266   -1.8742291    1.7712884   -1069.4105   -1067.6392 
-    2150        0.215  0.076457199    4558.1302    54.573806   -1.9035225    1.7565003   -1069.3957   -1067.6392 
-    2200         0.22  0.076457185    4483.1644    56.074241   -1.9322669     1.804793    -1069.444   -1067.6392 
-    2250        0.225  0.076457114    4430.1583      59.0552   -1.9577399    1.9007374     -1069.54   -1067.6392 
-    2300         0.23  0.076457092    4353.7973    62.874849   -1.9801275    2.0236758   -1069.6629   -1067.6392 
-    2350        0.235  0.076457145    4303.5275    66.892738   -2.0022129    2.1529947   -1069.7922   -1067.6392 
-    2400         0.24  0.076457171    4258.6889    70.426826   -2.0233072    2.2667421    -1069.906   -1067.6392 
-    2450        0.245  0.076457169    4178.5775    72.910422   -2.0405304    2.3466785   -1069.9859   -1067.6392 
-    2500         0.25   0.07645717     4114.786    74.106367   -2.0531755    2.3851709   -1070.0244   -1067.6392 
-    2550        0.255  0.076457136    4067.5017    74.169349   -2.0634674    2.3871981   -1070.0264   -1067.6392 
-    2600         0.26  0.076457099    4045.3324    73.586199   -2.0755814    2.3684289   -1070.0077   -1067.6392 
-    2650        0.265  0.076457099     4137.898    72.914235   -2.0913646    2.3468012    -1069.986   -1067.6392 
-    2700         0.27  0.076457106     4332.063    72.583192   -2.1091075    2.3361464   -1069.9754   -1067.6392 
-    2750        0.275   0.07645709    4465.1953    72.814559    -2.125099    2.3435931   -1069.9828   -1067.6392 
-    2800         0.28  0.076457051    4516.5192    73.652154   -2.1371914    2.3705517   -1070.0098   -1067.6392 
-    2850        0.285  0.076457019    4555.5962    75.060211   -2.1489378    2.4158711   -1070.0551   -1067.6392 
-    2900         0.29  0.076457069    4544.2734    76.844795   -2.1667679    2.4733094   -1070.1125   -1067.6392 
-    2950        0.295  0.076457172    4460.2109     78.48171   -2.1924421    2.5259948   -1070.1652   -1067.6392 
-    3000          0.3  0.076457219    4323.2746     79.20682   -2.2209955     2.549333   -1070.1886   -1067.6392 
-    3050        0.305  0.076457213     4155.688    78.543529   -2.2505299    2.5279844   -1070.1672   -1067.6392 
-    3100         0.31  0.076457203    3969.6188    76.554785   -2.2858382    2.4639752   -1070.1032   -1067.6392 
-    3150        0.315  0.076457187     3761.432    73.396149   -2.3245055     2.362312   -1070.0015   -1067.6392 
-    3200         0.32  0.076457142    3602.8035    69.313196   -2.3577056     2.230899   -1069.8701   -1067.6392 
-    3250        0.325  0.076457116     3505.707    65.032482   -2.3836874    2.0931209   -1069.7324   -1067.6392 
-    3300         0.33   0.07645716    3424.8795    61.551539   -2.4057167    1.9810841   -1069.6203   -1067.6392 
-    3350        0.335  0.076457236    3335.9672    59.709703   -2.4251844    1.9218031    -1069.561   -1067.6392 
-    3400         0.34  0.076457298    3238.0186    60.026953   -2.4425501    1.9320141   -1069.5712   -1067.6392 
-    3450        0.345  0.076457297    3185.0674    62.613739   -2.4593531    2.0152718   -1069.6545   -1067.6392 
-    3500         0.35   0.07645723    3197.4087    67.011871   -2.4756907    2.1568291   -1069.7961   -1067.6392 
-    3550        0.355  0.076457177    3216.1428    72.316209   -2.4911379    2.3275533   -1069.9668   -1067.6392 
-    3600         0.36  0.076457165    3241.0326    77.550071   -2.5083858    2.4960092   -1070.1352   -1067.6392 
-    3650        0.365  0.076457168    3309.6874    81.877688   -2.5306273    2.6352969   -1070.2745   -1067.6392 
-    3700         0.37   0.07645718     3350.748    84.764646   -2.5595247    2.7282159   -1070.3674   -1067.6392 
-    3750        0.375   0.07645721     3368.085    86.031781   -2.5938559    2.7689996   -1070.4082   -1067.6392 
-    3800         0.38  0.076457208    3425.3173    85.733048   -2.6266899    2.7593847   -1070.3986   -1067.6392 
-    3850        0.385  0.076457165    3420.4429    84.240647   -2.6514805    2.7113506   -1070.3506   -1067.6392 
-    3900         0.39  0.076457146    3323.0403    82.320886   -2.6700966    2.6495616   -1070.2888   -1067.6392 
-    3950        0.395  0.076457179    3273.2625    80.780607   -2.6892405    2.5999865   -1070.2392   -1067.6392 
-    4000          0.4  0.076457229    3313.2671     79.92769    -2.709641    2.5725347   -1070.2118   -1067.6392 
-    4050        0.405  0.076457272    3381.1117    79.663389   -2.7291493     2.564028   -1070.2033   -1067.6392 
-    4100         0.41   0.07645731    3373.3005    79.895158   -2.7514856    2.5714877   -1070.2107   -1067.6392 
-    4150        0.415  0.076457296    3279.6989    80.402828   -2.7788004    2.5878274   -1070.2271   -1067.6392 
-    4200         0.42  0.076457251    3197.0478    80.770336   -2.8064773     2.599656   -1070.2389   -1067.6392 
-    4250        0.425  0.076457243    3160.9065    80.756747   -2.8307967    2.5992186   -1070.2385   -1067.6392 
-    4300         0.43  0.076457282    3173.9599    80.446488    -2.852192    2.5892326   -1070.2285   -1067.6392 
-    4350        0.435  0.076457289    3185.8003    80.110494   -2.8726607    2.5784184   -1070.2177   -1067.6392 
-    4400         0.44  0.076457262    3166.3054    80.045036   -2.8936787    2.5763116   -1070.2155   -1067.6392 
-    4450        0.445  0.076457226    3177.4332    80.500194   -2.9171408    2.5909612   -1070.2302   -1067.6392 
-    4500         0.45  0.076457174    3238.8362    81.573722   -2.9447352    2.6255135   -1070.2647   -1067.6392 
-    4550        0.455   0.07645714    3277.7104    83.104228    -2.975052    2.6747741    -1070.314   -1067.6392 
-    4600         0.46  0.076457157    3224.8571    84.845473   -3.0065552    2.7308174     -1070.37   -1067.6392 
-    4650        0.465  0.076457215    3112.9952    86.608217     -3.03972    2.7875527   -1070.4268   -1067.6392 
-    4700         0.47  0.076457254     3001.141     88.18732    -3.074928    2.8383773   -1070.4776   -1067.6392 
-    4750        0.475  0.076457235    2904.0735    89.204263   -3.1082127    2.8711084   -1070.5103   -1067.6392 
-    4800         0.48  0.076457195    2832.0276     89.24571    -3.134302    2.8724424   -1070.5117   -1067.6392 
-    4850        0.485  0.076457172    2833.7453    88.206351   -3.1541802    2.8389899   -1070.4782   -1067.6392 
-    4900         0.49  0.076457184     2941.993    86.310712   -3.1725372    2.7779773   -1070.4172   -1067.6392 
-    4950        0.495  0.076457228    3082.4825    84.029047   -3.1931038    2.7045401   -1070.3438   -1067.6392 
-    5000          0.5   0.07645727    3155.7095     81.99875   -3.2175967    2.6391934   -1070.2784   -1067.6392 
-    5050        0.505  0.076457297    3162.1875     80.72053   -3.2420203    2.5980529   -1070.2373   -1067.6392 
-    5100         0.51  0.076457279    3133.3889    80.483768   -3.2606472    2.5904325   -1070.2297   -1067.6392 
-    5150        0.515  0.076457223    3144.6361    81.566513   -3.2759117    2.6252815   -1070.2645   -1067.6392 
-    5200         0.52  0.076457166    3156.8183    84.062018   -3.2944729    2.7056013   -1070.3448   -1067.6392 
-    5250        0.525  0.076457128    3059.9886    87.694328   -3.3209415      2.82251   -1070.4617   -1067.6392 
-    5300         0.53  0.076457126    2891.6506    91.782947   -3.3547324    2.9541054   -1070.5933   -1067.6392 
-    5350        0.535  0.076457151    2751.9451    95.417928   -3.3914125    3.0711001   -1070.7103   -1067.6392 
-    5400         0.54   0.07645725    2681.0265    97.845096   -3.4276651    3.1492204   -1070.7885   -1067.6392 
-    5450        0.545  0.076457325    2657.0871    98.736021   -3.4632111    3.1778955   -1070.8171   -1067.6392 
-    5500         0.55  0.076457263    2653.1919    98.075727   -3.4957627    3.1566434   -1070.7959   -1067.6392 
-    5550        0.555  0.076457185    2644.2053    96.114963   -3.5208827    3.0935347   -1070.7328   -1067.6392 
-    5600         0.56  0.076457195    2622.4174    93.525807   -3.5389264    3.0102007   -1070.6494   -1067.6392 
-    5650        0.565   0.07645725    2616.3851    91.264369   -3.5558733    2.9374145   -1070.5766   -1067.6392 
-    5700         0.57  0.076457256    2608.2454    90.135397   -3.5771374    2.9010777   -1070.5403   -1067.6392 
-    5750        0.575  0.076457193     2573.217    90.456889   -3.6030061    2.9114252   -1070.5507   -1067.6392 
-    5800         0.58  0.076457145    2565.3325    92.099499   -3.6318265    2.9642939   -1070.6035   -1067.6392 
-    5850        0.585  0.076457161    2566.2763     94.62532   -3.6627041    3.0455894   -1070.6848   -1067.6392 
-    5900         0.59  0.076457186    2564.6814    97.321391   -3.6927592    3.1323645   -1070.7716   -1067.6392 
-    5950        0.595  0.076457195    2570.6317    99.384979   -3.7170023    3.1987827    -1070.838   -1067.6392 
-    6000          0.6  0.076457206    2556.8466     100.3814   -3.7363622    3.2308533   -1070.8701   -1067.6392 
-    6050        0.605  0.076457195    2521.7989    100.35237   -3.7587516    3.2299188   -1070.8692   -1067.6392 
-    6100         0.61  0.076457175    2476.1857    99.370382   -3.7869326    3.1983129   -1070.8375   -1067.6392 
-    6150        0.615  0.076457178    2397.2805    97.465979   -3.8168635    3.1370182   -1070.7763   -1067.6392 
-    6200         0.62   0.07645713    2286.8528    94.931714   -3.8450242    3.0554509   -1070.6947   -1067.6392 
-    6250        0.625  0.076457116    2250.5238    92.438461   -3.8722441    2.9752036   -1070.6144   -1067.6392 
-    6300         0.63  0.076457156     2338.521    90.714356   -3.9006124    2.9197119   -1070.5589   -1067.6392 
-    6350        0.635   0.07645717    2433.0115    90.142291   -3.9291158    2.9012996   -1070.5405   -1067.6392 
-    6400         0.64  0.076457159    2467.5348    90.771111   -3.9562691    2.9215387   -1070.5608   -1067.6392 
-    6450        0.645  0.076457107    2475.8592    92.488016   -3.9828131    2.9767986    -1070.616   -1067.6392 
-    6500         0.65    0.0764571    2489.7418    95.127451   -4.0122141    3.0617508    -1070.701   -1067.6392 
-    6550        0.655  0.076457169    2500.4747    98.171693   -4.0419177    3.1597321    -1070.799   -1067.6392 
-    6600         0.66  0.076457208    2530.7924    100.74938   -4.0631997     3.242697   -1070.8819   -1067.6392 
-    6650        0.665  0.076457205    2539.1274    102.26227   -4.0743158    3.2913904   -1070.9306   -1067.6392 
-    6700         0.67  0.076457193    2456.6296    102.74328    -4.083416    3.3068723   -1070.9461   -1067.6392 
-    6750        0.675  0.076457138    2387.5795    102.56259   -4.0973623    3.3010567   -1070.9403   -1067.6392 
-    6800         0.68  0.076457109    2401.1036    102.04306    -4.113996     3.284335   -1070.9236   -1067.6392 
-    6850        0.685  0.076457149    2426.9334    101.49407   -4.1282015    3.2666654   -1070.9059   -1067.6392 
-    6900         0.69  0.076457185    2389.4808    101.35428   -4.1401792    3.2621662   -1070.9014   -1067.6392 
-    6950        0.695  0.076457175    2323.8732    101.97431   -4.1517617    3.2821222   -1070.9214   -1067.6392 
-    7000          0.7  0.076457145    2273.8742     103.4638   -4.1630859    3.3300628   -1070.9693   -1067.6392 
-    7050        0.705  0.076457126    2231.6619    105.80757   -4.1770066    3.4054989   -1071.0447   -1067.6392 
-    7100         0.71  0.076457114    2185.0913    108.81901   -4.1989399    3.5024243   -1071.1417   -1067.6392 
-    7150        0.715  0.076457137    2139.1488    111.85718   -4.2283649      3.60021   -1071.2394   -1067.6392 
-    7200         0.72  0.076457149    2101.4843    113.84985   -4.2560033    3.6643459   -1071.3036   -1067.6392 
-    7250        0.725   0.07645712    2118.2459     113.9441   -4.2761251    3.6673792   -1071.3066   -1067.6392 
-    7300         0.73  0.076457121    2191.8612    111.95162   -4.2925363    3.6032496   -1071.2425   -1067.6392 
-    7350        0.735  0.076457137    2227.2133    108.21226   -4.3103732    3.4828957   -1071.1221   -1067.6392 
-    7400         0.74  0.076457111    2182.8818    103.43153   -4.3300151     3.329024   -1070.9683   -1067.6392 
-    7450        0.745  0.076457109    2101.9195    98.839733    -4.354205    3.1812335   -1070.8205   -1067.6392 
-    7500         0.75  0.076457149    2036.6331    95.828658   -4.3866968    3.0843197   -1070.7235   -1067.6392 
-    7550        0.755  0.076457161    1994.7766    95.143411   -4.4221882    3.0622645   -1070.7015   -1067.6392 
-    7600         0.76  0.076457127    1970.8688    96.749372   -4.4522754    3.1139536   -1070.7532   -1067.6392 
-    7650        0.765  0.076457086    1994.0036    100.15642   -4.4763519     3.223612   -1070.8628   -1067.6392 
-    7700         0.77  0.076457048     2073.628    104.50472    -4.498005    3.3635656   -1071.0028   -1067.6392 
-    7750        0.775  0.076457027    2167.9613    108.65949   -4.5168957      3.49729   -1071.1365   -1067.6392 
-    7800         0.78   0.07645702    2217.2571    111.71851   -4.5326316    3.5957471    -1071.235   -1067.6392 
-    7850        0.785  0.076457018    2202.7741    113.32785    -4.548779    3.6475449   -1071.2868   -1067.6392 
-    7900         0.79  0.076457015    2164.9013    113.50963   -4.5689927    3.6533954   -1071.2926   -1067.6392 
-    7950        0.795  0.076457037    2130.7469    112.46016   -4.5932603    3.6196176   -1071.2589   -1067.6392 
-    8000          0.8  0.076457043    2075.0145    110.59865   -4.6198672    3.5597035   -1071.1989   -1067.6392 
-    8050        0.805  0.076457061    2007.4917     108.6927   -4.6506917    3.4983589   -1071.1376   -1067.6392 
-    8100         0.81  0.076457077    1991.5702    107.59433   -4.6877068    3.4630069   -1071.1022   -1067.6392 
-    8150        0.815   0.07645708    2031.0743    107.95739   -4.7305236    3.4746923   -1071.1139   -1067.6392 
-    8200         0.82  0.076457089    2054.3404    109.99515   -4.7756305    3.5402792   -1071.1795   -1067.6392 
-    8250        0.825  0.076457091    2082.2542     113.4122   -4.8195703    3.6502597   -1071.2895   -1067.6392 
-    8300         0.83  0.076457089    2137.8944    117.42257   -4.8606167    3.7793367   -1071.4186   -1067.6392 
-    8350        0.835  0.076457127    2145.0506    120.77123   -4.8931181    3.8871159   -1071.5263   -1067.6392 
-    8400         0.84  0.076457184    2101.9996    122.34334   -4.9126837    3.9377155   -1071.5769   -1067.6392 
-    8450        0.845  0.076457201    2057.1092    121.73484    -4.921619    3.9181301   -1071.5574   -1067.6392 
-    8500         0.85  0.076457149    2005.1132     119.2385   -4.9251343    3.8377838    -1071.477   -1067.6392 
-    8550        0.855  0.076457098    1942.6247    115.64537   -4.9291799     3.722136   -1071.3614   -1067.6392 
-    8600         0.86  0.076457115    1910.1502    111.98317   -4.9396222    3.6042654   -1071.2435   -1067.6392 
-    8650        0.865  0.076457185    1943.3663    109.19353   -4.9603011    3.5144784   -1071.1537   -1067.6392 
-    8700         0.87  0.076457254    2019.4182    107.80177   -4.9898541    3.4696837   -1071.1089   -1067.6392 
-    8750        0.875  0.076457249    2073.1225    107.76716   -5.0205034    3.4685697   -1071.1078   -1067.6392 
-    8800         0.88  0.076457175    2088.6545    108.72646   -5.0437829    3.4994455   -1071.1387   -1067.6392 
-    8850        0.885  0.076457093    2077.5406    110.36499   -5.0572565    3.5521827   -1071.1914   -1067.6392 
-    8900         0.89  0.076457088    2039.5392    112.51291   -5.0650529    3.6213154   -1071.2605   -1067.6392 
-    8950        0.895  0.076457167    2016.6853    114.99374   -5.0744542    3.7011627   -1071.3404   -1067.6392 
-    9000          0.9  0.076457241    2000.3012    117.47475   -5.0917242     3.781016   -1071.4202   -1067.6392 
-    9050        0.905  0.076457226    1957.0091    119.35854   -5.1139655    3.8416472   -1071.4809   -1067.6392 
-    9100         0.91  0.076457166    1923.1545    120.23087   -5.1350957     3.869724    -1071.509   -1067.6392 
-    9150        0.915  0.076457128     1933.618    120.11319   -5.1511544    3.8659364   -1071.5052   -1067.6392 
-    9200         0.92  0.076457114    1961.4473     119.3017   -5.1596749    3.8398178   -1071.4791   -1067.6392 
-    9250        0.925  0.076457136       1962.1    118.34889   -5.1642618    3.8091509   -1071.4484   -1067.6392 
-    9300         0.93  0.076457156    1942.9357    117.84262   -5.1720815    3.7928561   -1071.4321   -1067.6392 
-    9350        0.935  0.076457138    1911.4886    118.10075   -5.1877615    3.8011641   -1071.4404   -1067.6392 
-    9400         0.94  0.076457123    1890.6033    118.99959   -5.2079977     3.830094   -1071.4693   -1067.6392 
-    9450        0.945  0.076457145    1911.9879    120.23989   -5.2265042    3.8700141   -1071.5092   -1067.6392 
-    9500         0.95  0.076457172    1944.8053    121.67513   -5.2423826    3.9162086   -1071.5554   -1067.6392 
-    9550        0.955  0.076457175    1950.6137    123.16708   -5.2566963    3.9642282   -1071.6035   -1067.6392 
-    9600         0.96  0.076457174     1953.467    124.46943   -5.2686278    4.0061451   -1071.6454   -1067.6392 
-    9650        0.965  0.076457174     1991.321    125.52237   -5.2816008    4.0400348   -1071.6793   -1067.6392 
-    9700         0.97  0.076457153    2064.4494    126.48746   -5.3037304    4.0710971   -1071.7103   -1067.6392 
-    9750        0.975  0.076457119    2117.0576    127.38593   -5.3401962     4.100015   -1071.7392   -1067.6392 
-    9800         0.98  0.076457147    2129.8396    127.90735     -5.38872    4.1167973    -1071.756   -1067.6392 
-    9850        0.985  0.076457201    2114.5902    127.47883   -5.4369444     4.103005   -1071.7422   -1067.6392 
-    9900         0.99  0.076457216    2054.2807    125.71916   -5.4695662    4.0463688   -1071.6856   -1067.6392 
-    9950        0.995  0.076457168    1984.2158    123.01154   -5.4834672    3.9592219   -1071.5985   -1067.6392 
-   10000            1  0.076457131    1962.6658    120.32305   -5.4872199    3.8726906   -1071.5119   -1067.6392 
-   10050        1.005  0.076457159    1973.2973    118.61523   -5.4922129    3.8177233    -1071.457   -1067.6392 
-   10100         1.01  0.076457216    1957.9424    118.36973   -5.5066432    3.8098215   -1071.4491   -1067.6392 
-   10150        1.015  0.076457197    1942.1125    119.27525   -5.5290592    3.8389666   -1071.4782   -1067.6392 
-   10200         1.02  0.076457142    1978.3009     120.6949   -5.5571675    3.8846591   -1071.5239   -1067.6392 
-   10250        1.025  0.076457171    2058.9652    122.05983   -5.5914809    3.9285903   -1071.5678   -1067.6392 
-   10300         1.03   0.07645722    2104.5325    122.92754   -5.6303584    3.9565181   -1071.5958   -1067.6392 
-   10350        1.035   0.07645723    2072.9687    123.15237   -5.6697758    3.9637547    -1071.603   -1067.6392 
-   10400         1.04  0.076457234     2012.912    123.02584   -5.7067292    3.9596822   -1071.5989   -1067.6392 
-   10450        1.045  0.076457242    1971.6903    123.23438   -5.7426231    3.9663941   -1071.6056   -1067.6392 
-   10500         1.05    0.0764573    1932.8929    124.43675   -5.7779702    4.0050935   -1071.6443   -1067.6392 
-   10550        1.055  0.076457357    1892.1027    126.80016   -5.8082237    4.0811614   -1071.7204   -1067.6392 
-   10600         1.06  0.076457317    1911.4422    130.09167   -5.8347562    4.1871012   -1071.8263   -1067.6392 
-   10650        1.065  0.076457251    1994.4648    133.74505   -5.8634891    4.3046881   -1071.9439   -1067.6392 
-   10700         1.07  0.076457242    2058.3043    136.94864   -5.8957766    4.4077983    -1072.047   -1067.6392 
-   10750        1.075  0.076457284    2065.4421    138.83647   -5.9266133    4.4685595   -1072.1078   -1067.6392 
-   10800         1.08  0.076457341    2054.3284    138.84647   -5.9519915    4.4688815   -1072.1081   -1067.6392 
-   10850        1.085  0.076457339    2019.0718     136.8565   -5.9690783    4.4048328   -1072.0441   -1067.6392 
-   10900         1.09  0.076457316    1950.5439    133.30535   -5.9772058     4.290536   -1071.9298   -1067.6392 
-   10950        1.095  0.076457386    1880.7681    129.31046   -5.9839906    4.1619576   -1071.8012   -1067.6392 
-   11000          1.1  0.076457422    1858.5762    126.17301   -5.9991286    4.0609761   -1071.7002   -1067.6392 
-   11050        1.105  0.076457344    1895.8864    124.66179   -6.0225804    4.0123366   -1071.6516   -1067.6392 
-   11100         1.11  0.076457251    1940.5442    124.88033   -6.0460181    4.0193704   -1071.6586   -1067.6392 
-   11150        1.115  0.076457202    1961.4346    126.74742   -6.0683173    4.0794642   -1071.7187   -1067.6392 
-   11200         1.12  0.076457268    1940.4836    129.91024   -6.0923522    4.1812618   -1071.8205   -1067.6392 
-   11250        1.125   0.07645736    1893.8666    133.48134   -6.1129806    4.2962004   -1071.9354   -1067.6392 
-   11300         1.13  0.076457404    1883.0365    136.68921    -6.127246    4.3994482   -1072.0387   -1067.6392 
-   11350        1.135  0.076457466    1882.1011     139.1981   -6.1379481     4.480199   -1072.1194   -1067.6392 
-   11400         1.14  0.076457485    1867.5435    140.91567   -6.1513193    4.5354803   -1072.1747   -1067.6392 
-   11450        1.145  0.076457418    1847.4052    141.74281   -6.1759478    4.5621023   -1072.2013   -1067.6392 
-   11500         1.15  0.076457338    1813.6291    141.28184   -6.2119682    4.5472657   -1072.1865   -1067.6392 
-   11550        1.155  0.076457333    1784.6892    139.23575   -6.2525061    4.4814106   -1072.1206   -1067.6392 
-   11600         1.16  0.076457369    1755.4332    135.80671   -6.2888206    4.3710442   -1072.0103   -1067.6392 
-   11650        1.165  0.076457401    1699.9293    131.63594   -6.3110048     4.236805    -1071.876   -1067.6392 
-   11700         1.17  0.076457404    1653.9907    128.00726   -6.3221466     4.120013   -1071.7592   -1067.6392 
-   11750        1.175  0.076457374    1643.4316    126.38341   -6.3360107     4.067748    -1071.707   -1067.6392 
-   11800         1.18   0.07645738    1673.0949    127.37545   -6.3582141    4.0996777   -1071.7389   -1067.6392 
-   11850        1.185  0.076457443    1718.7225    130.55123   -6.3857492    4.2018928   -1071.8411   -1067.6392 
-   11900         1.19  0.076457444     1724.682    134.87067   -6.4146926    4.3409171   -1071.9801   -1067.6392 
-   11950        1.195  0.076457414    1724.3414    139.24431   -6.4451679    4.4816863   -1072.1209   -1067.6392 
-   12000          1.2   0.07645743     1749.066    142.81679   -6.4797792    4.5966692   -1072.2359   -1067.6392 
-   12050        1.205  0.076457426    1742.2617    144.86234   -6.5158489    4.6625067   -1072.3017   -1067.6392 
-   12100         1.21  0.076457401    1675.5507    144.96503    -6.548258    4.6658119    -1072.305   -1067.6392 
-   12150        1.215  0.076457385    1610.7217    143.28189   -6.5749551    4.6116388   -1072.2509   -1067.6392 
-   12200         1.22   0.07645736    1594.8876    140.48135   -6.5962025    4.5215012   -1072.1607   -1067.6392 
-   12250        1.225  0.076457308    1625.0427    137.50616   -6.6145044    4.4257425    -1072.065   -1067.6392 
-   12300         1.23  0.076457299    1685.9568    135.20765   -6.6302129    4.3517632    -1071.991   -1067.6392 
-   12350        1.235   0.07645735     1733.821    134.30584   -6.6414385    4.3227378    -1071.962   -1067.6392 
-   12400         1.24  0.076457353     1729.246    135.30039   -6.6446018    4.3547479    -1071.994   -1067.6392 
-   12450        1.245  0.076457334     1680.067    138.31057   -6.6400277    4.4516331   -1072.0909   -1067.6392 
-   12500         1.25  0.076457325    1617.8899    143.09184   -6.6404768    4.6055219   -1072.2448   -1067.6392 
-   12550        1.255   0.07645726    1599.1888    148.81179   -6.6580865    4.7896229   -1072.4289   -1067.6392 
-   12600         1.26  0.076457209    1658.9431    154.06138   -6.6888278    4.9585849   -1072.5978   -1067.6392 
-   12650        1.265   0.07645722    1736.4699    157.49898   -6.7220069    5.0692269   -1072.7085   -1067.6392 
-   12700         1.27  0.076457274    1779.2323    158.32957   -6.7551291      5.09596   -1072.7352   -1067.6392 
-   12750        1.275  0.076457311    1789.9676    156.14983   -6.7885643    5.0258035    -1072.665   -1067.6392 
-   12800         1.28  0.076457268    1802.2393    151.08471   -6.8186653    4.8627787    -1072.502   -1067.6392 
-   12850        1.285  0.076457196    1818.1637    144.48302   -6.8490939     4.650298   -1072.2895   -1067.6392 
-   12900         1.29  0.076457211    1817.2314    138.47831   -6.8873527    4.4570318   -1072.0963   -1067.6392 
-   12950        1.295  0.076457276    1820.0753    134.61334   -6.9279428    4.3326347   -1071.9719   -1067.6392 
-   13000          1.3  0.076457312    1845.4907    133.46496   -6.9596793    4.2956734   -1071.9349   -1067.6392 
-   13050        1.305  0.076457338    1874.3042    135.13413   -6.9813982    4.3493968   -1071.9886   -1067.6392 
-   13100         1.31  0.076457326    1866.7738    139.17204   -6.9940579    4.4793602   -1072.1186   -1067.6392 
-   13150        1.315  0.076457289    1832.5745    144.49783   -6.9974757    4.6507749     -1072.29   -1067.6392 
-   13200         1.32  0.076457244    1807.0747    149.77919   -6.9983839    4.8207594     -1072.46   -1067.6392 
-   13250        1.325  0.076457187    1796.8435    153.72265   -7.0061211    4.9476829   -1072.5869   -1067.6392 
-   13300         1.33  0.076457166    1784.1488    155.25389   -7.0202393    4.9969671   -1072.6362   -1067.6392 
-   13350        1.335  0.076457229    1753.2853    154.01439   -7.0330486    4.9570726   -1072.5963   -1067.6392 
-   13400         1.34    0.0764573    1735.0082    150.84246   -7.0447346    4.8549818   -1072.4942   -1067.6392 
-   13450        1.345  0.076457318    1726.8186    147.29221   -7.0628093    4.7407141   -1072.3799   -1067.6392 
-   13500         1.35  0.076457297     1714.977    144.61665   -7.0896843     4.654599   -1072.2938   -1067.6392 
-   13550        1.355  0.076457254     1740.268    143.14927   -7.1129029    4.6073704   -1072.2466   -1067.6392 
-   13600         1.36  0.076457211    1795.1636    143.04769   -7.1231397    4.6041009   -1072.2433   -1067.6392 
-   13650        1.365  0.076457195    1823.9739    144.93969      -7.1325    4.6649965   -1072.3042   -1067.6392 
-   13700         1.37  0.076457222    1791.6272    148.76155   -7.1501954    4.7880059   -1072.4272   -1067.6392 
-   13750        1.375  0.076457214     1717.918    153.25937   -7.1700837    4.9327719    -1072.572   -1067.6392 
-   13800         1.38  0.076457173    1650.2116    156.96821   -7.1856522    5.0521435   -1072.6914   -1067.6392 
-   13850        1.385  0.076457198    1622.7393    158.94614   -7.1959656    5.1158049    -1072.755   -1067.6392 
-   13900         1.39  0.076457218     1637.783    158.98661   -7.2040613    5.1171074   -1072.7563   -1067.6392 
-   13950        1.395  0.076457202    1657.4634    157.44492    -7.212632    5.0674868   -1072.7067   -1067.6392 
-   14000          1.4  0.076457212    1629.5225    155.05742   -7.2266988    4.9906432   -1072.6299   -1067.6392 
-   14050        1.405  0.076457239    1593.2904    152.54882   -7.2502659     4.909902   -1072.5491   -1067.6392 
-   14100         1.41   0.07645727     1606.034    150.42146   -7.2818725    4.8414313   -1072.4807   -1067.6392 
-   14150        1.415  0.076457309    1640.1759    149.04348   -7.3155252    4.7970802   -1072.4363   -1067.6392 
-   14200         1.42  0.076457319    1638.1785    148.56697   -7.3411886    4.7817433    -1072.421   -1067.6392 
-   14250        1.425   0.07645727    1612.0972    148.95521   -7.3526259    4.7942389   -1072.4335   -1067.6392 
-   14300         1.43  0.076457238    1604.4691    150.10919   -7.3547431    4.8313808   -1072.4706   -1067.6392 
-   14350        1.435  0.076457245    1636.4307    151.65208   -7.3541157      4.88104   -1072.5203   -1067.6392 
-   14400         1.44  0.076457266    1696.8545    152.99826    -7.354098    4.9243678   -1072.5636   -1067.6392 
-   14450        1.445  0.076457266    1741.9828    153.81879   -7.3623341    4.9507773     -1072.59   -1067.6392 
-   14500         1.45  0.076457331    1723.2799    153.89268   -7.3834301    4.9531555   -1072.5924   -1067.6392 
-   14550        1.455  0.076457432    1657.9319    152.98996   -7.4146781    4.9241004   -1072.5633   -1067.6392 
-   14600         1.46  0.076457435    1610.2643    151.16037   -7.4510333    4.8652138   -1072.5044   -1067.6392 
-   14650        1.465  0.076457345    1613.0087       148.97   -7.4863307     4.794715   -1072.4339   -1067.6392 
-   14700         1.47  0.076457271    1634.4356    147.61305   -7.5183727    4.7510405   -1072.3903   -1067.6392 
-   14750        1.475  0.076457283    1633.8891    148.27943   -7.5460376    4.7724886   -1072.4117   -1067.6392 
-   14800         1.48  0.076457348     1618.243    151.33474   -7.5665855     4.870826   -1072.5101   -1067.6392 
-   14850        1.485  0.076457439    1627.6856     156.2869   -7.5835708    5.0302153   -1072.6694   -1067.6392 
-   14900         1.49  0.076457511    1648.6155    162.01117   -7.6018187    5.2144553   -1072.8537   -1067.6392 
-   14950        1.495  0.076457476    1659.3058      167.117   -7.6196613    5.3787903    -1073.018   -1067.6392 
-   15000          1.5  0.076457375    1669.5167    170.51349   -7.6348747    5.4881089   -1073.1273   -1067.6392 
-   15050        1.505  0.076457377    1665.0495     171.6971   -7.6501299    5.5262045   -1073.1654   -1067.6392 
-   15100         1.51  0.076457509    1653.5232    170.56263    -7.668555    5.4896905   -1073.1289   -1067.6392 
-   15150        1.515   0.07645762    1663.0378    167.19624   -7.6903772    5.3813406   -1073.0206   -1067.6392 
-   15200         1.52  0.076457618    1681.9976    161.85457   -7.7108297     5.209415   -1072.8486   -1067.6392 
-   15250        1.525  0.076457556     1694.698      155.288   -7.7230717    4.9980649   -1072.6373   -1067.6392 
-   15300         1.53  0.076457526    1707.5473    149.10693    -7.726013    4.7991221   -1072.4384   -1067.6392 
-   15350        1.535  0.076457503     1714.975    145.26109   -7.7215489    4.6753408   -1072.3146   -1067.6392 
-   15400         1.54  0.076457471    1739.6517    145.03787   -7.7121713    4.6681565   -1072.3074   -1067.6392 
-   15450        1.545  0.076457463     1779.381    148.49637   -7.7068895    4.7794708   -1072.4187   -1067.6392 
-   15500         1.55   0.07645747    1810.3562    154.24813   -7.7125777    4.9645959   -1072.6038   -1067.6392 
-   15550        1.555  0.076457505    1808.4717    160.18471   -7.7266491    5.1556691   -1072.7949   -1067.6392 
-   15600         1.56  0.076457526    1770.3298    164.69045   -7.7419766    5.3006898   -1072.9399   -1067.6392 
-   15650        1.565    0.0764575     1738.214    167.21043   -7.7549828    5.3817975    -1073.021   -1067.6392 
-   15700         1.57  0.076457497    1697.7709    168.21074   -7.7723359    5.4139933   -1073.0532   -1067.6392 
-   15750        1.575  0.076457555    1621.7132    168.50851   -7.8026216    5.4235772   -1073.0628   -1067.6392 
-   15800         1.58  0.076457525    1558.2186    168.47199   -7.8436156    5.4224019   -1073.0616   -1067.6392 
-   15850        1.585  0.076457429    1502.1375    167.96717   -7.8883594    5.4061538   -1073.0454   -1067.6392 
-   15900         1.59  0.076457478    1425.3742    166.66576    -7.932759    5.3642668   -1073.0035   -1067.6392 
-   15950        1.595  0.076457632    1386.0338    164.33246   -7.9718972    5.2891677   -1072.9284   -1067.6392 
-   16000          1.6  0.076457666    1419.1839    161.41038   -8.0074959    5.1951185   -1072.8344   -1067.6392 
-   16050        1.605  0.076457544    1468.9614    158.91164   -8.0487546    5.1146946   -1072.7539   -1067.6392 
-   16100         1.61  0.076457494    1490.7382    157.31753   -8.0937558     5.063387   -1072.7026   -1067.6392 
-   16150        1.615  0.076457538    1474.5813    156.42997   -8.1330424      5.03482   -1072.6741   -1067.6392 
-   16200         1.62  0.076457556    1437.0783    156.08614    -8.164616    5.0237536    -1072.663   -1067.6392 
-   16250        1.625   0.07645755    1438.9601    156.34668   -8.1896203    5.0321393   -1072.6714   -1067.6392 
-   16300         1.63  0.076457624    1484.8299    157.40778   -8.2067204    5.0662916   -1072.7055   -1067.6392 
-   16350        1.635  0.076457699    1524.3051    159.66771    -8.218867    5.1390293   -1072.7783   -1067.6392 
-   16400         1.64  0.076457644    1544.3149    163.28567   -8.2298125     5.255476   -1072.8947   -1067.6392 
-   16450        1.645  0.076457498    1553.8417    167.83654   -8.2377547    5.4019493   -1073.0412   -1067.6392 
-   16500         1.65  0.076457465     1570.695     172.8939   -8.2462061    5.5647244    -1073.204   -1067.6392 
-   16550        1.655  0.076457507    1593.9327    178.16048   -8.2624521    5.7342334   -1073.3735   -1067.6392 
-   16600         1.66  0.076457489    1603.2741    183.00592   -8.2872119    5.8901875   -1073.5294   -1067.6392 
-   16650        1.665  0.076457496    1571.7154    186.29884    -8.312974    5.9961727   -1073.6354   -1067.6392 
-   16700         1.67   0.07645753    1518.6156    186.99911   -8.3350509    6.0187115   -1073.6579   -1067.6392 
-   16750        1.675   0.07645752     1499.821    184.74394   -8.3580495    5.9461271   -1073.5854   -1067.6392 
-   16800         1.68  0.076457499    1530.7723    179.78119   -8.3875745    5.7863972   -1073.4256   -1067.6392 
-   16850        1.685  0.076457548    1575.4962     172.5183   -8.4158429    5.5526355   -1073.1919   -1067.6392 
-   16900         1.69  0.076457558    1612.3074    163.97541   -8.4338169     5.277676   -1072.9169   -1067.6392 
-   16950        1.695  0.076457479    1635.3132    156.35605   -8.4487945    5.0324408   -1072.6717   -1067.6392 
-   17000          1.7  0.076457438    1614.5636    151.92591   -8.4700427    4.8898534   -1072.5291   -1067.6392 
-   17050        1.705  0.076457424    1564.7085    151.36605   -8.4902367    4.8718339   -1072.5111   -1067.6392 
-   17100         1.71  0.076457358    1535.6285    153.90525   -8.4942176      4.95356   -1072.5928   -1067.6392 
-   17150        1.715   0.07645735     1518.627    158.54937   -8.4805275    5.1030346   -1072.7423   -1067.6392 
-   17200         1.72   0.07645738    1514.2327    164.40935   -8.4621733    5.2916425   -1072.9309   -1067.6392 
-   17250        1.725  0.076457379    1551.5372    170.62245   -8.4562493    5.4916159   -1073.1308   -1067.6392 
-   17300         1.73  0.076457343    1595.3198    176.25515   -8.4715899    5.6729089   -1073.3121   -1067.6392 
-   17350        1.735  0.076457342    1587.5028    180.16731   -8.4978474    5.7988247   -1073.4381   -1067.6392 
-   17400         1.74  0.076457376    1544.7126    181.61601   -8.5200915    5.8454522   -1073.4847   -1067.6392 
-   17450        1.745  0.076457389    1509.6731    180.91787   -8.5397072    5.8229821   -1073.4622   -1067.6392 
-   17500         1.75  0.076457336    1478.9973    178.87414     -8.56042    5.7572029   -1073.3964   -1067.6392 
-   17550        1.755  0.076457332    1451.7239    176.20376   -8.5752611    5.6712547   -1073.3105   -1067.6392 
-   17600         1.76  0.076457348    1448.0805    173.64327   -8.5784834    5.5888433   -1073.2281   -1067.6392 
-   17650        1.765  0.076457351    1433.0266    171.81431   -8.5726784    5.5299771   -1073.1692   -1067.6392 
-   17700         1.77  0.076457438    1390.9365    171.02874    -8.564521    5.5046929   -1073.1439   -1067.6392 
-   17750        1.775  0.076457533    1349.1394    171.41687   -8.5621201     5.517185   -1073.1564   -1067.6392 
-   17800         1.78  0.076457498    1329.3506    172.86493   -8.5713277     5.563792    -1073.203   -1067.6392 
-   17850        1.785  0.076457438    1327.4567    174.82124   -8.5922814    5.6267573    -1073.266   -1067.6392 
-   17900         1.79  0.076457427    1319.5199    176.42672   -8.6210646    5.6784309   -1073.3177   -1067.6392 
-   17950        1.795  0.076457411    1304.8013    176.80992    -8.649668    5.6907647     -1073.33   -1067.6392 
-   18000          1.8  0.076457418    1286.8171    175.49891   -8.6685582    5.6485687   -1073.2878   -1067.6392 
-   18050        1.805  0.076457416    1286.4901     172.8819   -8.6780447    5.5643383   -1073.2036   -1067.6392 
-   18100         1.81  0.076457432    1323.7883    169.97231   -8.6878072    5.4706908   -1073.1099   -1067.6392 
-   18150        1.815  0.076457437    1368.7263    167.90229   -8.7078544    5.4040655   -1073.0433   -1067.6392 
-   18200         1.82  0.076457419    1375.2794    167.69816   -8.7440081    5.3974953   -1073.0367   -1067.6392 
-   18250        1.825  0.076457418    1341.4685    169.86898   -8.7923763     5.467365   -1073.1066   -1067.6392 
-   18300         1.83  0.076457444    1302.4142    174.12507   -8.8422065    5.6043505   -1073.2436   -1067.6392 
-   18350        1.835   0.07645748    1271.1442    179.47439   -8.8848553    5.7765226   -1073.4158   -1067.6392 
-   18400         1.84   0.07645751    1240.9996    184.64305   -8.9194649    5.9428799   -1073.5821   -1067.6392 
-   18450        1.845   0.07645748    1233.4446    188.58667   -8.9527618    6.0698084    -1073.709   -1067.6392 
-   18500         1.85   0.07645741      1261.96    190.37217   -8.9842233    6.1272761   -1073.7665   -1067.6392 
-   18550        1.855  0.076457388    1308.7001    189.47505   -9.0098977    6.0984017   -1073.7376   -1067.6392 
-   18600         1.86  0.076457432    1358.6974    185.96915   -9.0244894    5.9855615   -1073.6248   -1067.6392 
-   18650        1.865  0.076457467    1405.4436    180.67131   -9.0286656    5.8150463   -1073.4543   -1067.6392 
-   18700         1.87  0.076457462    1433.4669    175.00624   -9.0350323    5.6327117   -1073.2719   -1067.6392 
-   18750        1.875    0.0764574    1445.5264    170.24923    -9.048183    5.4796035   -1073.1188   -1067.6392 
-   18800         1.88   0.07645736    1443.3405    167.50038   -9.0636349    5.3911298   -1073.0304   -1067.6392 
-   18850        1.885  0.076457415    1447.0868    167.72835    -9.083147    5.3984671   -1073.0377   -1067.6392 
-   18900         1.89  0.076457524    1458.9885    171.02105   -9.1096362    5.5044452   -1073.1437   -1067.6392 
-   18950        1.895  0.076457539    1446.6895    176.34791   -9.1375492    5.6758943   -1073.3151   -1067.6392 
-   19000          1.9  0.076457474    1411.5198    182.40529    -9.161382    5.8708558   -1073.5101   -1067.6392 
-   19050        1.905  0.076457448    1385.2991     188.2183   -9.1852956    6.0579522   -1073.6972   -1067.6392 
-   19100         1.91  0.076457528    1413.6999    192.85984    -9.215331    6.2073435   -1073.8466   -1067.6392 
-   19150        1.915  0.076457582     1480.043    195.28016   -9.2474153    6.2852437   -1073.9245   -1067.6392 
-   19200         1.92  0.076457539    1547.1186    195.01127   -9.2733006    6.2765891   -1073.9158   -1067.6392 
-   19250        1.925   0.07645751    1605.8035    192.80171   -9.2939477    6.2054728   -1073.8447   -1067.6392 
-   19300         1.93  0.076457473    1598.3059    190.10762   -9.3163636    6.1187613    -1073.758   -1067.6392 
-   19350        1.935  0.076457416    1509.2408    188.03157   -9.3412168    6.0519421   -1073.6912   -1067.6392 
-   19400         1.94  0.076457518    1434.6458    186.83194   -9.3626576    6.0133311   -1073.6526   -1067.6392 
-   19450        1.945  0.076457638    1403.9558    186.03899   -9.3780305    5.9878093    -1073.627   -1067.6392 
-   19500         1.95  0.076457559    1394.7584    185.05086   -9.3957021    5.9560055   -1073.5952   -1067.6392 
-   19550        1.955  0.076457442    1413.4384     183.7353   -9.4257255    5.9136631   -1073.5529   -1067.6392 
-   19600         1.96  0.076457383    1421.2339    182.69045   -9.4681432     5.880034   -1073.5193   -1067.6392 
-   19650        1.965  0.076457413    1420.5968    182.99886   -9.5190918    5.8899604   -1073.5292   -1067.6392 
-   19700         1.97  0.076457479    1422.3009    185.07328   -9.5688775    5.9567273    -1073.596   -1067.6392 
-   19750        1.975  0.076457568    1401.8644    188.22803   -9.6031318    6.0582654   -1073.6975   -1067.6392 
-   19800         1.98  0.076457554    1393.8386    191.47532   -9.6182282    6.1627819    -1073.802   -1067.6392 
-   19850        1.985  0.076457465    1418.2809    194.07382   -9.6229072    6.2464164   -1073.8856   -1067.6392 
-   19900         1.99  0.076457438    1451.5379    195.52045   -9.6257452    6.2929776   -1073.9322   -1067.6392 
-   19950        1.995  0.076457422     1478.147     195.5996   -9.6318225     6.295525   -1073.9348   -1067.6392 
-   20000            2  0.076457344    1467.9497    194.43701   -9.6465325     6.258106   -1073.8973   -1067.6392 
-   20050        2.005  0.076457295     1455.781    192.15793   -9.6679695    6.1847521    -1073.824   -1067.6392 
-   20100         2.01  0.076457282    1475.7234    188.99879   -9.6853381    6.0830729   -1073.7223   -1067.6392 
-   20150        2.015  0.076457336    1511.2492     185.9129   -9.6914823     5.983751    -1073.623   -1067.6392 
-   20200         2.02  0.076457369     1535.108    184.55863   -9.6947447    5.9401628   -1073.5794   -1067.6392 
-   20250        2.025   0.07645738    1549.6908    186.04749   -9.7111475    5.9880829   -1073.6273   -1067.6392 
-   20300         2.03  0.076457371    1573.2987    189.74993   -9.7443086    6.1072487   -1073.7465   -1067.6392 
-   20350        2.035  0.076457335    1598.8027    193.78171   -9.7835665    6.2370146   -1073.8762   -1067.6392 
-   20400         2.04  0.076457321    1612.4365    196.34944   -9.8182578    6.3196591   -1073.9589   -1067.6392 
-   20450        2.045  0.076457294    1595.6224    196.49735   -9.8435079    6.3244197   -1073.9637   -1067.6392 
-   20500         2.05  0.076457341    1551.0932     194.1488   -9.8554709    6.2488299   -1073.8881   -1067.6392 
-   20550        2.055  0.076457438    1523.3882    190.11991   -9.8537895    6.1191568   -1073.7584   -1067.6392 
-   20600         2.06   0.07645743     1505.948    186.07182   -9.8495482    5.9888659   -1073.6281   -1067.6392 
-   20650        2.065  0.076457406    1490.3445    183.51625   -9.8537234     5.906613   -1073.5458   -1067.6392 
-   20700         2.07  0.076457442     1490.946     182.9075   -9.8637593    5.8870197   -1073.5263   -1067.6392 
-   20750        2.075  0.076457441    1481.0717    184.03654   -9.8709996    5.9233588   -1073.5626   -1067.6392 
-   20800         2.08  0.076457493    1467.9055    186.97232   -9.8793685    6.0178494   -1073.6571   -1067.6392 
-   20850        2.085  0.076457525    1469.5229     191.9059   -9.9019503    6.1766405   -1073.8159   -1067.6392 
-   20900         2.09   0.07645743    1500.8747    198.14128   -9.9382469    6.3773308   -1074.0166   -1067.6392 
-   20950        2.095  0.076457353    1522.7523    204.22851   -9.9761093     6.573253   -1074.2125   -1067.6392 
-   21000          2.1  0.076457408    1493.9748    209.08499   -10.009592    6.7295628   -1074.3688   -1067.6392 
-   21050        2.105  0.076457469    1446.2705    212.35054   -10.040544    6.8346669   -1074.4739   -1067.6392 
-   21100         2.11  0.076457354    1411.2601    213.76664   -10.067187    6.8802453   -1074.5195   -1067.6392 
-   21150        2.115   0.07645727    1391.2445    213.01118   -10.083619    6.8559303   -1074.4952   -1067.6392 
-   21200         2.12   0.07645735    1371.2169    210.04448   -10.087484    6.7604446   -1074.3997   -1067.6392 
-   21250        2.125  0.076457381    1340.7221    205.38603    -10.08789    6.6105088   -1074.2497   -1067.6392 
-   21300         2.13  0.076457303    1325.8617    199.86436   -10.098269    6.4327894    -1074.072   -1067.6392 
-   21350        2.135  0.076457273    1350.6616    194.28131    -10.12363    6.2530948   -1073.8923   -1067.6392 
-   21400         2.14  0.076457275    1394.6898    189.37392   -10.157685    6.0951465   -1073.7344   -1067.6392 
-   21450        2.145  0.076457319    1404.9529    186.00624   -10.193758    5.9867551    -1073.626   -1067.6392 
-   21500         2.15  0.076457343    1377.3399    184.88515   -10.229093     5.950672   -1073.5899   -1067.6392 
-   21550        2.155  0.076457316    1331.0234    185.97828   -10.259659    5.9858551   -1073.6251   -1067.6392 
-   21600         2.16  0.076457281    1273.4665    188.83363    -10.28823     6.077757    -1073.717   -1067.6392 
-   21650        2.165  0.076457288    1243.3898    192.93897   -10.322287    6.2098905   -1073.8491   -1067.6392 
-   21700         2.17  0.076457281    1219.7561    197.68298   -10.364391    6.3625801   -1074.0018   -1067.6392 
-   21750        2.175  0.076457285    1200.7077    202.03274   -10.403933    6.5025805   -1074.1418   -1067.6392 
-   21800         2.18  0.076457259    1184.4538    204.87849   -10.429043    6.5941733   -1074.2334   -1067.6392 
-   21850        2.185  0.076457258    1175.6721    205.68948   -10.440346    6.6202757   -1074.2595   -1067.6392 
-   21900         2.19  0.076457315    1180.8341     204.8243   -10.448053    6.5924291   -1074.2317   -1067.6392 
-   21950        2.195   0.07645731    1194.0301    203.45174   -10.464561    6.5482521   -1074.1875   -1067.6392 
-   22000          2.2  0.076457233    1221.9791    202.73877   -10.493309    6.5253048   -1074.1645   -1067.6392 
-   22050        2.205  0.076457231    1250.0249    203.00033   -10.523727    6.5337233    -1074.173   -1067.6392 
-   22100         2.21  0.076457313    1249.3152    204.03327   -10.546944    6.5669691   -1074.2062   -1067.6392 
-   22150        2.215  0.076457371    1237.3367    205.55066   -10.562365    6.6158075    -1074.255   -1067.6392 
-   22200         2.22  0.076457296    1243.2787    207.11609   -10.573015    6.6661921   -1074.3054   -1067.6392 
-   22250        2.225  0.076457216    1271.1183    208.31179   -10.585742    6.7046767   -1074.3439   -1067.6392 
-   22300         2.23  0.076457244    1284.8837     208.8428   -10.603798    6.7217677    -1074.361   -1067.6392 
-   22350        2.235  0.076457332    1283.4661    208.59905   -10.624708    6.7139222   -1074.3532   -1067.6392 
-   22400         2.24   0.07645736    1303.7498    207.46236     -10.6408    6.6773371   -1074.3166   -1067.6392 
-   22450        2.245  0.076457355    1335.4979    205.36278   -10.647746    6.6097605    -1074.249   -1067.6392 
-   22500         2.25  0.076457336    1346.4145    202.64405   -10.654521    6.5222561   -1074.1615   -1067.6392 
-   22550        2.255  0.076457311    1346.1625    199.76606   -10.666656    6.4296256   -1074.0689   -1067.6392 
-   22600         2.26  0.076457308    1340.0768    197.47287    -10.68361    6.3558176    -1073.995   -1067.6392 
-   22650        2.265  0.076457239    1331.9216    197.00994   -10.705717    6.3409178   -1073.9801   -1067.6392 
-   22700         2.27  0.076457144    1323.8234     199.2165   -10.723115    6.4119377   -1074.0512   -1067.6392 
-   22750        2.275  0.076457155    1328.8167    204.12885   -10.731517    6.5700455   -1074.2093   -1067.6392 
-   22800         2.28  0.076457245    1341.6384    210.71157   -10.738456    6.7819153   -1074.4211   -1067.6392 
-   22850        2.285  0.076457291    1356.1262    216.84292   -10.742858    6.9792578   -1074.6185   -1067.6392 
-   22900         2.29   0.07645725    1366.5895    220.63144   -10.743306    7.1011942   -1074.7404   -1067.6392 
-   22950        2.295  0.076457156    1344.6768    221.40356   -10.750585    7.1260454   -1074.7653   -1067.6392 
-   23000          2.3  0.076457186    1294.1965    219.35393   -10.774867    7.0600763   -1074.6993   -1067.6392 
-   23050        2.305  0.076457196    1239.1224    214.99785   -10.815487    6.9198728   -1074.5591   -1067.6392 
-   23100         2.31  0.076457076    1215.0106    208.92641   -10.858673    6.7244588   -1074.3637   -1067.6392 
-   23150        2.315  0.076457176    1230.6321    202.19142   -10.890066    6.5076879   -1074.1469   -1067.6392 
-   23200         2.32  0.076457304    1238.2351     196.6442   -10.911075    6.3291462   -1073.9684   -1067.6392 
-   23250        2.325  0.076457249    1239.4105    194.24059   -10.931389    6.2517841    -1073.891   -1067.6392 
-   23300         2.33  0.076457161    1257.0758    195.88203   -10.952578    6.3046152   -1073.9438   -1067.6392 
-   23350        2.335  0.076457197    1279.1537    200.82031   -10.967466    6.4635575   -1074.1028   -1067.6392 
-   23400         2.34  0.076457257    1300.7395     207.5662   -10.975013    6.6806793   -1074.3199   -1067.6392 
-   23450        2.345   0.07645726    1308.5908    214.80077    -10.98098    6.9135294   -1074.5528   -1067.6392 
-   23500         2.35  0.076457272    1289.4755    221.18513   -10.987842    7.1190149   -1074.7582   -1067.6392 
-   23550        2.355  0.076457236    1283.5991    225.44351   -10.997358    7.2560744   -1074.8953   -1067.6392 
-   23600         2.36  0.076457163    1312.3799    226.64105   -11.007971     7.294618   -1074.9339   -1067.6392 
-   23650        2.365  0.076457229    1344.3851    224.59123   -11.019084    7.2286432   -1074.8679   -1067.6392 
-   23700         2.37   0.07645729     1365.885    219.94976   -11.030767    7.0792538   -1074.7185   -1067.6392 
-   23750        2.375  0.076457227    1401.6314    214.22979   -11.045135     6.895152   -1074.5344   -1067.6392 
-   23800         2.38  0.076457188    1427.6864    209.29217   -11.064939    6.7362309   -1074.3755   -1067.6392 
-   23850        2.385  0.076457163    1408.8222    206.27856   -11.086967    6.6392355   -1074.2785   -1067.6392 
-   23900         2.39   0.07645708    1385.5983    205.10952   -11.107172    6.6016091   -1074.2408   -1067.6392 
-   23950        2.395  0.076457071    1387.0133    205.04577   -11.129799    6.5995574   -1074.2388   -1067.6392 
-   24000          2.4  0.076457108    1390.5162    205.39894   -11.156831    6.6109242   -1074.2502   -1067.6392 
-   24050        2.405  0.076457131    1357.8774    206.15789   -11.185375    6.6353518   -1074.2746   -1067.6392 
-   24100         2.41  0.076457132    1299.8027    207.97437   -11.215364    6.6938165    -1074.333   -1067.6392 
-   24150        2.415  0.076457046    1264.5476    211.18407   -11.243431    6.7971232   -1074.4364   -1067.6392 
-   24200         2.42  0.076456997    1257.3066    215.49914   -11.266145    6.9360069   -1074.5752   -1067.6392 
-   24250        2.425  0.076457004    1257.7398    220.04117   -11.280372    7.0821959   -1074.7214   -1067.6392 
-   24300         2.43   0.07645702    1251.1577     223.4371   -11.283992    7.1914966   -1074.8307   -1067.6392 
-   24350        2.435  0.076457022    1252.7715    224.64315   -11.285671     7.230314   -1074.8695   -1067.6392 
-   24400         2.44  0.076456984    1265.9957    223.69761   -11.294539    7.1998812   -1074.8391   -1067.6392 
-   24450        2.445  0.076456934    1262.7138    221.81546   -11.310639    7.1393028   -1074.7785   -1067.6392 
-   24500         2.45  0.076456873    1233.0144    220.50339   -11.329658    7.0970727   -1074.7363   -1067.6392 
-   24550        2.455  0.076456875    1202.6505    220.34157   -11.349408    7.0918644   -1074.7311   -1067.6392 
-   24600         2.46  0.076456941    1202.6676    220.33665   -11.361751    7.0917062   -1074.7309   -1067.6392 
-   24650        2.465  0.076456963    1226.7474    219.30132   -11.363433     7.058383   -1074.6976   -1067.6392 
-   24700         2.47  0.076456936    1249.5386    217.48305    -11.36762    6.9998606   -1074.6391   -1067.6392 
-   24750        2.475  0.076456975    1268.5471     215.9159    -11.38311    6.9494209   -1074.5887   -1067.6392 
-   24800         2.48  0.076456964    1270.5323    215.29735   -11.406944    6.9295122   -1074.5687   -1067.6392 
-   24850        2.485  0.076456848    1246.8523    215.79179   -11.434782    6.9454262   -1074.5847   -1067.6392 
-   24900         2.49  0.076456767    1228.3555    217.27323   -11.464221    6.9931074   -1074.6323   -1067.6392 
-   24950        2.495  0.076456798    1234.9605    219.39808    -11.48602    7.0614974   -1074.7007   -1067.6392 
-   25000          2.5  0.076456902    1253.6133     221.8827   -11.487009    7.1414669   -1074.7807   -1067.6392 
-   25050        2.505  0.076456945    1263.1766    224.65139   -11.467154    7.2305793   -1074.8698   -1067.6392 
-   25100         2.51  0.076456885    1268.8469    227.19826    -11.44163    7.3125522   -1074.9518   -1067.6392 
-   25150        2.515  0.076456776    1270.7217    228.36783   -11.425894    7.3501958   -1074.9894   -1067.6392 
-   25200         2.52  0.076456734    1279.1408    227.30965   -11.424483    7.3161374   -1074.9554   -1067.6392 
-   25250        2.525  0.076456742    1292.6915    224.19273   -11.429236    7.2158169   -1074.8551   -1067.6392 
-   25300         2.53   0.07645679    1314.5843    219.60843   -11.430397    7.0682677   -1074.7075   -1067.6392 
-   25350        2.535   0.07645686     1334.032    213.71531   -11.425496    6.8785933   -1074.5178   -1067.6392 
-   25400         2.54  0.076456849    1349.3813     207.2907   -11.418326    6.6718121    -1074.311   -1067.6392 
-   25450        2.545   0.07645677    1377.8998    202.81528   -11.421994    6.5277672    -1074.167   -1067.6392 
-   25500         2.55  0.076456793    1396.8932    202.49375   -11.445285    6.5174184   -1074.1566   -1067.6392 
-   25550        2.555  0.076456881    1384.3333    205.94001   -11.474157     6.628339   -1074.2676   -1067.6392 
-   25600         2.56  0.076456893    1392.2099    211.07888   -11.490781    6.7937375    -1074.433   -1067.6392 
-   25650        2.565  0.076456856     1425.474    216.44999   -11.500276     6.966611   -1074.6058   -1067.6392 
-   25700         2.57   0.07645682    1422.3347     221.7408   -11.521064    7.1368997   -1074.7761   -1067.6392 
-   25750        2.575  0.076456827    1389.5116    226.77774   -11.558724    7.2990176   -1074.9383   -1067.6392 
-   25800         2.58  0.076456894    1376.0165    230.42348   -11.588294    7.4163587   -1075.0556   -1067.6392 
-   25850        2.585  0.076456848    1392.9987    231.78982   -11.595522    7.4603351   -1075.0996   -1067.6392 
-   25900         2.59   0.07645674     1406.285    231.56537   -11.605309    7.4531113   -1075.0923   -1067.6392 
-   25950        2.595  0.076456751    1413.5397    230.66657   -11.635338    7.4241825   -1075.0634   -1067.6392 
-   26000          2.6  0.076456899     1416.443    229.45699   -11.678587    7.3852513   -1075.0245   -1067.6392 
-   26050        2.605  0.076457003     1403.885    228.28072   -11.723713    7.3473922   -1074.9866   -1067.6392 
-   26100         2.61  0.076457021    1373.3644    227.67281   -11.766892    7.3278259   -1074.9671   -1067.6392 
-   26150        2.615  0.076456911    1340.7862    227.79846   -11.809643    7.3318702   -1074.9711   -1067.6392 
-   26200         2.62  0.076456907     1300.443     227.6998   -11.840279    7.3286948   -1074.9679   -1067.6392 
-   26250        2.625  0.076456986    1245.9108    226.64351   -11.849238    7.2946973   -1074.9339   -1067.6392 
-   26300         2.63  0.076456906    1213.3895    225.39942   -11.849142    7.2546552   -1074.8939   -1067.6392 
-   26350        2.635  0.076456826    1226.1376    224.51387   -11.849268    7.2261533   -1074.8654   -1067.6392 
-   26400         2.64  0.076456838    1277.7083    223.02405   -11.845728    7.1782022   -1074.8174   -1067.6392 
-   26450        2.645  0.076456848    1348.5108    219.94872   -11.843068    7.0792202   -1074.7185   -1067.6392 
-   26500         2.65  0.076456809    1384.7118    215.79754   -11.858605    6.9456112   -1074.5848   -1067.6392 
-   26550        2.655  0.076456789    1365.0705     211.7995   -11.891933    6.8169312   -1074.4562   -1067.6392 
-   26600         2.66  0.076456914     1299.543    209.09625   -11.921163     6.729925   -1074.3692   -1067.6392 
-   26650        2.665  0.076457016    1239.2364    208.71915   -11.931351    6.7177878    -1074.357   -1067.6392 
-   26700         2.67  0.076456972    1214.9068      211.699   -11.935106    6.8136966   -1074.4529   -1067.6392 
-   26750        2.675  0.076456871    1213.0891    218.33214   -11.952461    7.0271895   -1074.6664   -1067.6392 
-   26800         2.68  0.076456798    1223.6985    227.28091   -11.983537    7.3152126   -1074.9544   -1067.6392 
-   26850        2.685  0.076456809    1225.5098    236.07415   -12.013499    7.5982297   -1075.2375   -1067.6392 
-   26900         2.69  0.076456872    1227.6603     242.5254   -12.033513    7.8058683   -1075.4451   -1067.6392 
-   26950        2.695  0.076456972    1258.3608    245.56912   -12.047317    7.9038328   -1075.5431   -1067.6392 
-   27000          2.7  0.076456994    1275.6126    245.13472   -12.061439    7.8898512   -1075.5291   -1067.6392 
-   27050        2.705  0.076456887    1268.2866     241.7328   -12.077934    7.7803577   -1075.4196   -1067.6392 
-   27100         2.71  0.076456789    1276.6398    236.41209   -12.099691    7.6091067   -1075.2483   -1067.6392 
-   27150        2.715  0.076456817     1285.086    230.59357   -12.127675    7.4218332   -1075.0611   -1067.6392 
-   27200         2.72  0.076456956    1279.8644     225.6959   -12.152964    7.2641976   -1074.9034   -1067.6392 
-   27250        2.725  0.076457008    1265.0918     222.9285   -12.162529    7.1751269   -1074.8144   -1067.6392 
-   27300         2.73  0.076456892    1255.4758    223.34114   -12.160471    7.1884079   -1074.8276   -1067.6392 
-   27350        2.735  0.076456791    1255.3028    227.16525   -12.168727    7.3114899   -1074.9507   -1067.6392 
-   27400         2.74   0.07645683    1235.3098    232.49107   -12.190625    7.4829055   -1075.1221   -1067.6392 
-   27450        2.745  0.076456913    1195.6445    236.20823   -12.208759    7.6025451   -1075.2418   -1067.6392 
-   27500         2.75  0.076456943    1161.6213    236.76136    -12.22307    7.6203482   -1075.2596   -1067.6392 
-   27550        2.755  0.076456918    1154.7881    234.39737   -12.238887    7.5442614   -1075.1835   -1067.6392 
-   27600         2.76  0.076456852    1164.6343     230.1096   -12.253338    7.4062559   -1075.0455   -1067.6392 
-   27650        2.765   0.07645681    1192.4719    225.31606   -12.266794    7.2519722   -1074.8912   -1067.6392 
-   27700         2.77  0.076456909    1231.6135    221.89166   -12.281503    7.1417553    -1074.781   -1067.6392 
-   27750        2.775  0.076457006    1235.7541    221.87696   -12.295173    7.1412822   -1074.7805   -1067.6392 
-   27800         2.78   0.07645698    1208.1367    226.64974   -12.307425    7.2948978   -1074.9341   -1067.6392 
-   27850        2.785  0.076456891    1176.1511    235.51318   -12.317651    7.5801745   -1075.2194   -1067.6392 
-   27900         2.79  0.076456848    1164.9233    245.47424   -12.322706    7.9007791     -1075.54   -1067.6392 
-   27950        2.795  0.076456846    1164.6239    253.11209    -12.32738    8.1466091   -1075.7858   -1067.6392 
-   28000          2.8  0.076456848    1160.4177    256.41801   -12.347417    8.2530127   -1075.8922   -1067.6392 
-   28050        2.805  0.076456824    1162.4022     254.7287   -12.389013    8.1986408   -1075.8379   -1067.6392 
-   28100         2.81  0.076456816    1169.0586    248.13397   -12.435631    7.9863846   -1075.6256   -1067.6392 
-   28150        2.815  0.076456796    1178.5376    238.03172   -12.470806    7.6612358   -1075.3005   -1067.6392 
-   28200         2.82  0.076456763    1199.2585    227.28714   -12.495824    7.3154129   -1074.9546   -1067.6392 
-   28250        2.825   0.07645681    1234.5536    218.97616   -12.518189    7.0479177   -1074.6871   -1067.6392 
-   28300         2.83  0.076456865    1276.7135    215.42144   -12.539753    6.9335061   -1074.5727   -1067.6392 
-   28350        2.835  0.076456943    1320.0112    217.52061   -12.555571    7.0010697   -1074.6403   -1067.6392 
-   28400         2.84   0.07645694    1322.7705    223.90193   -12.561183    7.2064573   -1074.8457   -1067.6392 
-   28450        2.845  0.076456873    1274.2662    231.82206   -12.558374     7.461373   -1075.1006   -1067.6392 
-   28500         2.85   0.07645682    1212.3657    239.21446   -12.557378    7.6993032   -1075.3385   -1067.6392 
-   28550        2.855  0.076456743    1168.3546    245.06433   -12.567018    7.8875858   -1075.5268   -1067.6392 
-   28600         2.86  0.076456731    1159.1141    248.78928   -12.591534     8.007476   -1075.6467   -1067.6392 
-   28650        2.865   0.07645684    1173.7764    249.83877   -12.632126    8.0412547   -1075.6805   -1067.6392 
-   28700         2.87  0.076456919    1172.0608    247.79274   -12.684385    7.9754016   -1075.6146   -1067.6392 
-   28750        2.875  0.076456876    1150.8061    243.05242   -12.738771    7.8228308   -1075.4621   -1067.6392 
-   28800         2.88  0.076456855    1119.2348    237.23074   -12.782276    7.6354555   -1075.2747   -1067.6392 
-   28850        2.885  0.076456907    1109.9511    233.14457   -12.809798    7.5039389   -1075.1432   -1067.6392 
-   28900         2.89  0.076456909    1118.3015     233.7173   -12.825932    7.5223728   -1075.1616   -1067.6392 
-   28950        2.895  0.076456802    1110.4763     239.3953   -12.836993    7.7051234   -1075.3444   -1067.6392 
-   29000          2.9  0.076456789    1094.3593    246.77428   -12.846357    7.9426216   -1075.5819   -1067.6392 
-   29050        2.905  0.076456914     1087.347    250.95238   -12.854444     8.077097   -1075.7163   -1067.6392 
-   29100         2.91  0.076456912    1080.3745    249.15916   -12.864944     8.019381   -1075.6586   -1067.6392 
-   29150        2.915  0.076456867    1077.8142    242.15509   -12.879291    7.7939495   -1075.4332   -1067.6392 
-   29200         2.92  0.076456965     1073.411    233.44287   -12.891242    7.5135398   -1075.1528   -1067.6392 
-   29250        2.925  0.076457115    1072.0744    227.42913    -12.90317    7.3199831   -1074.9592   -1067.6392 
-   29300         2.93  0.076457151    1093.6395    227.10626   -12.933289    7.3095913   -1074.9488   -1067.6392 
-   29350        2.935  0.076457038    1119.3849    232.36032   -12.988079    7.4786974   -1075.1179   -1067.6392 
-   29400         2.94  0.076456921    1134.6243    240.72805   -13.055919     7.748019   -1075.3873   -1067.6392 
-   29450        2.945  0.076456864     1141.918    249.49518   -13.118734    8.0301961   -1075.6694   -1067.6392 
-   29500         2.95  0.076456941    1159.6822    257.15763   -13.165805    8.2768181   -1075.9161   -1067.6392 
-   29550        2.955   0.07645714    1179.2951    262.93943    -13.20027    8.4629096   -1076.1021   -1067.6392 
-   29600         2.96   0.07645717    1186.3391    265.77303   -13.225007    8.5541112   -1076.1933   -1067.6392 
-   29650        2.965  0.076456962    1198.5613    265.15045   -13.244795    8.5340732   -1076.1733   -1067.6392 
-   29700         2.97   0.07645683    1197.8883    261.64426    -13.26969    8.4212236   -1076.0605   -1067.6392 
-   29750        2.975  0.076456909    1177.7226     255.9899   -13.299001    8.2392337   -1075.8785   -1067.6392 
-   29800         2.98  0.076457063    1159.8441    249.00075   -13.322918    8.0142823   -1075.6535   -1067.6392 
-   29850        2.985  0.076457146    1148.4764    242.18856   -13.338769    7.7950268   -1075.4343   -1067.6392 
-   29900         2.99  0.076457089    1130.9903    237.45135   -13.348753    7.6425559   -1075.2818   -1067.6392 
-   29950        2.995  0.076457001    1117.7814    236.46455   -13.358912     7.610795     -1075.25   -1067.6392 
-   30000            3  0.076456942    1126.2416    239.60448    -13.37352    7.7118561   -1075.3511   -1067.6392 
-   30050        3.005  0.076456886    1156.3534    245.25724   -13.389734    7.8937946    -1075.533   -1067.6392 
-   30100         3.01  0.076456966    1190.7799    250.77536   -13.402583    8.0713994   -1075.7106   -1067.6392 
-   30150        3.015  0.076457085    1203.6351    254.27554   -13.409529    8.1840557   -1075.8233   -1067.6392 
-   30200         3.02  0.076457139    1204.0863     255.8356   -13.413637    8.2342673   -1075.8735   -1067.6392 
-   30250        3.025   0.07645724    1221.2681    256.67609   -13.417029    8.2613191   -1075.9006   -1067.6392 
-   30300         3.03  0.076457187    1256.9158    257.31837   -13.417166    8.2819915   -1075.9212   -1067.6392 
-   30350        3.035  0.076457004    1278.7323    257.24074   -13.411793    8.2794928   -1075.9187   -1067.6392 
-   30400         3.04  0.076457001    1251.5199    256.19386   -13.407137    8.2457981    -1075.885   -1067.6392 
-   30450        3.045  0.076457164    1196.1208    254.69214   -13.410047    8.1974643   -1075.8367   -1067.6392 
-   30500         3.05  0.076457257    1145.1647    253.23253   -13.415744    8.1504855   -1075.7897   -1067.6392 
-   30550        3.055  0.076457144    1116.3699    251.85343   -13.417375    8.1060982   -1075.7453   -1067.6392 
-   30600         3.06  0.076456997    1135.1489    250.16809   -13.409575     8.051854   -1075.6911   -1067.6392 
-   30650        3.065  0.076457054    1166.8172    248.05389   -13.394954    7.9838071    -1075.623   -1067.6392 
-   30700         3.07  0.076457216    1168.9659    245.96158   -13.389042    7.9164642   -1075.5557   -1067.6392 
-   30750        3.075  0.076457229    1179.4894    244.10708    -13.40216    7.8567758    -1075.496   -1067.6392 
-   30800         3.08  0.076457154    1215.0559    242.34737    -13.43183    7.8001383   -1075.4394   -1067.6392 
-   30850        3.085  0.076457184    1249.0791    240.65467   -13.466111    7.7456575   -1075.3849   -1067.6392 
-   30900         3.09  0.076457196    1263.3416    239.28699   -13.484792    7.7016376   -1075.3409   -1067.6392 
-   30950        3.095  0.076457165    1271.4598     239.5317   -13.488388    7.7095135   -1075.3487   -1067.6392 
-   31000          3.1  0.076457184    1286.9333    242.95851   -13.498706    7.8198081    -1075.459   -1067.6392 
-   31050        3.105  0.076457244    1283.9706    249.40628   -13.524063    8.0273348   -1075.6666   -1067.6392 
-   31100         3.11  0.076457303     1260.718    256.94623   -13.554227    8.2700138   -1075.9092   -1067.6392 
-   31150        3.115  0.076457309    1234.9544    263.41539   -13.575646    8.4782287   -1076.1175   -1067.6392 
-   31200         3.12  0.076457299     1221.679    267.76241   -13.587061     8.618141   -1076.2574   -1067.6392 
-   31250        3.125   0.07645728    1205.3199    269.88964   -13.601419    8.6866074   -1076.3258   -1067.6392 
-   31300         3.13  0.076457321    1193.2183    269.84108   -13.633868    8.6850446   -1076.3243   -1067.6392 
-   31350        3.135  0.076457329    1188.8946    267.62378   -13.682779    8.6136792   -1076.2529   -1067.6392 
-   31400         3.14   0.07645724    1172.3644    263.84237   -13.735657    8.4919716   -1076.1312   -1067.6392 
-   31450        3.145  0.076457234    1156.6255    259.26765   -13.777686    8.3447306    -1075.984   -1067.6392 
-   31500         3.15  0.076457352    1146.2606    254.31094   -13.801841    8.1851949   -1075.8244   -1067.6392 
-   31550        3.155  0.076457413    1127.1739    249.59314   -13.819577    8.0333488   -1075.6726   -1067.6392 
-   31600         3.16  0.076457375    1124.4259    245.82878   -13.842426      7.91219   -1075.5514   -1067.6392 
-   31650        3.165  0.076457268    1141.1569    243.59222   -13.866183    7.8402047   -1075.4794   -1067.6392 
-   31700         3.17  0.076457185    1142.9315    243.62712   -13.876409    7.8413279   -1075.4806   -1067.6392 
-   31750        3.175  0.076457201    1127.0843    246.58578   -13.867806    7.9365548   -1075.5758   -1067.6392 
-   31800         3.18  0.076457204    1110.3606    251.69266   -13.849255    8.1009235   -1075.7402   -1067.6392 
-   31850        3.185  0.076457198    1090.6423    257.43936   -13.842194    8.2858857   -1075.9251   -1067.6392 
-   31900         3.19  0.076457249    1070.2837     263.0995   -13.858302    8.4680616   -1076.1073   -1067.6392 
-   31950        3.195  0.076457354    1038.4021    268.06563    -13.88309    8.6279005   -1076.2671   -1067.6392 
-   32000          3.2  0.076457382    1003.1513     271.1038   -13.895783    8.7256861   -1076.3649   -1067.6392 
-   32050        3.205   0.07645731     1001.503    271.56962   -13.890494    8.7406789   -1076.3799   -1067.6392 
-   32100         3.21  0.076457342    1028.1672    270.88408   -13.884736    8.7186143   -1076.3578   -1067.6392 
-   32150        3.215  0.076457246    1043.2279    270.60923   -13.897305     8.709768    -1076.349   -1067.6392 
-   32200         3.22  0.076457163    1061.7278    269.95561   -13.919101     8.688731    -1076.328   -1067.6392 
-   32250        3.225  0.076457192    1099.7924    267.40921   -13.929905    8.6067729    -1076.246   -1067.6392 
-   32300         3.23   0.07645728     1115.399    262.77167   -13.926581    8.4575103   -1076.0967   -1067.6392 
-   32350        3.235  0.076457358    1107.8892    257.08093   -13.924138    8.2743494   -1075.9136   -1067.6392 
-   32400         3.24  0.076457338    1118.6333    252.33081   -13.927952    8.1214629   -1075.7607   -1067.6392 
-   32450        3.245  0.076457214    1128.4292    251.44519   -13.927409    8.0929586   -1075.7322   -1067.6392 
-   32500         3.25  0.076457246    1127.0405    254.99795   -13.916976    8.2073069   -1075.8465   -1067.6392 
-   32550        3.255  0.076457307    1140.3298    259.54929   -13.905249    8.3537953    -1075.993   -1067.6392 
-   32600         3.26  0.076457287    1141.9087    261.74213   -13.898995    8.4243735   -1076.0636   -1067.6392 
-   32650        3.265  0.076457265    1125.1087    260.48084   -13.894888    8.3837781    -1076.023   -1067.6392 
-   32700         3.27  0.076457288    1107.2451    256.23647    -13.88768    8.2471695   -1075.8864   -1067.6392 
-   32750        3.275  0.076457331    1106.2294    250.66639   -13.887159    8.0678924   -1075.7071   -1067.6392 
-   32800         3.28  0.076457361    1102.8873     245.7362   -13.901525    7.9092104   -1075.5484   -1067.6392 
-   32850        3.285    0.0764573    1073.7918    243.36584   -13.927674    7.8329184   -1075.4721   -1067.6392 
-   32900         3.29  0.076457246    1038.3344    245.33181    -13.96315    7.8961946   -1075.5354   -1067.6392 
-   32950        3.295  0.076457262    1052.5387    251.76398   -14.002376     8.103219   -1075.7424   -1067.6392 
-   33000          3.3  0.076457271    1099.7091    260.70233   -14.040774    8.3909068   -1076.0301   -1067.6392 
-   33050        3.305  0.076457299    1122.3662    269.29951   -14.075396    8.6676137   -1076.3068   -1067.6392 
-   33100         3.31  0.076457348    1133.2046    274.78945   -14.097368    8.8443117   -1076.4835   -1067.6392 
-   33150        3.315  0.076457345    1144.5149    275.86818   -14.112263    8.8790314   -1076.5183   -1067.6392 
-   33200         3.32  0.076457354    1152.0065    273.20166   -14.133828    8.7932075   -1076.4324   -1067.6392 
-   33250        3.325  0.076457309    1165.8775    268.65705   -14.161563    8.6469357   -1076.2862   -1067.6392 
-   33300         3.33  0.076457216    1161.3025    264.27145   -14.185104    8.5057818    -1076.145   -1067.6392 
-   33350        3.335  0.076457256    1163.6382    261.21763   -14.196243    8.4074921   -1076.0467   -1067.6392 
-   33400         3.34  0.076457414    1170.8832    259.37361   -14.192673     8.348141   -1075.9874   -1067.6392 
-   33450        3.345  0.076457435    1147.1567    258.47673   -14.188523    8.3192742   -1075.9585   -1067.6392 
-   33500         3.35  0.076457365    1105.1155    258.65363   -14.192309    8.3249679   -1075.9642   -1067.6392 
-   33550        3.355   0.07645739    1090.5352    260.22936   -14.198584    8.3756839   -1076.0149   -1067.6392 
-   33600         3.36  0.076457404    1090.7024    263.15737   -14.207014     8.469924   -1076.1092   -1067.6392 
-   33650        3.365  0.076457298    1076.4632    266.48318   -14.215356     8.576968   -1076.2162   -1067.6392 
-   33700         3.37  0.076457283    1073.0859    269.43944   -14.224471    8.6721174   -1076.3113   -1067.6392 
-   33750        3.375  0.076457376    1089.3381    271.89961   -14.244593    8.7512999   -1076.3905   -1067.6392 
-   33800         3.38  0.076457435    1103.4612    273.25721   -14.276978    8.7949953   -1076.4342   -1067.6392 
-   33850        3.385  0.076457308    1111.4346    272.37848   -14.311851    8.7667127   -1076.4059   -1067.6392 
-   33900         3.39  0.076457152    1121.3405    268.69095   -14.338922    8.6480268   -1076.2873   -1067.6392 
-   33950        3.395  0.076457254      1157.28    262.95636   -14.353057    8.4634547   -1076.1027   -1067.6392 
-   34000          3.4  0.076457397    1196.7048    257.60289   -14.365288    8.2911489   -1075.9304   -1067.6392 
-   34050        3.405  0.076457474    1195.8072    255.33311   -14.384718    8.2180942   -1075.8573   -1067.6392 
-   34100         3.41  0.076457516    1168.6865    257.33079   -14.404595    8.2823911   -1075.9216   -1067.6392 
-   34150        3.415  0.076457484    1150.4642    263.06466   -14.423569    8.4669403   -1076.1062   -1067.6392 
-   34200         3.42  0.076457454    1145.8816    270.24631   -14.440471    8.6980873   -1076.3373   -1067.6392 
-   34250        3.425  0.076457414    1150.0173    275.63341   -14.450898    8.8714751   -1076.5107   -1067.6392 
-   34300         3.43  0.076457415    1133.3958    276.80837   -14.458349    8.9092922   -1076.5485   -1067.6392 
-   34350        3.435  0.076457417    1105.4056    273.08081   -14.468157    8.7893178   -1076.4286   -1067.6392 
-   34400         3.44   0.07645741    1103.7812    265.31563   -14.480189    8.5393893   -1076.1786   -1067.6392 
-   34450        3.445  0.076457445      1111.05    255.73892   -14.490895    8.2311555   -1075.8704   -1067.6392 
-   34500         3.45  0.076457521    1110.7118    247.85989    -14.49958    7.9775629   -1075.6168   -1067.6392 
-   34550        3.455  0.076457579    1130.7725    245.33622   -14.510207    7.8963366   -1075.5356   -1067.6392 
-   34600         3.46   0.07645756    1160.5408    249.98597   -14.528291    8.0459926   -1075.6852   -1067.6392 
-   34650        3.465  0.076457475    1173.3904    260.77724   -14.552952     8.393318   -1076.0325   -1067.6392 
-   34700         3.47  0.076457459    1180.1124    274.58004    -14.57703    8.8375718   -1076.4768   -1067.6392 
-   34750        3.475  0.076457431      1180.26    287.50066   -14.596337    9.2534319   -1076.8927   -1067.6392 
-   34800         3.48  0.076457427    1168.0204    296.32134   -14.616838    9.5373322   -1077.1766   -1067.6392 
-   34850        3.485  0.076457533    1160.6555    299.11042   -14.639374    9.6271011   -1077.2663   -1067.6392 
-   34900         3.49  0.076457572    1154.8977    295.41469   -14.653836    9.5081511   -1077.1474   -1067.6392 
-   34950        3.495  0.076457515    1144.2382    286.47523   -14.655017    9.2204277   -1076.8597   -1067.6392 
-   35000          3.5  0.076457456    1136.3462    275.07037   -14.654715    8.8533533   -1076.4926   -1067.6392 
-   35050        3.505  0.076457435    1137.4511     264.5464   -14.667149    8.5146312   -1076.1539   -1067.6392 
-   35100         3.51  0.076457336    1147.1459    257.28562   -14.689408    8.2809373   -1075.9202   -1067.6392 
-   35150        3.515  0.076457286     1150.785    253.77586   -14.702669     8.167973   -1075.8072   -1067.6392 
-   35200         3.52  0.076457352    1139.7459    253.69403    -14.69943    8.1653391   -1075.8046   -1067.6392 
-   35250        3.525  0.076457425      1116.52    256.58494   -14.694772    8.2583854   -1075.8976   -1067.6392 
-   35300         3.53   0.07645748    1111.2173    261.10191     -14.6981    8.4037676    -1076.043   -1067.6392 
-   35350        3.535  0.076457452    1135.6446    265.79828   -14.707669     8.554924   -1076.1942   -1067.6392 
-   35400         3.54  0.076457288    1139.7867    270.36596   -14.724124    8.7019382   -1076.3412   -1067.6392 
-   35450        3.545  0.076457217    1102.2707    274.78594   -14.743394    8.8441988   -1076.4834   -1067.6392 
-   35500         3.55  0.076457301    1090.3939    278.40484   -14.763703    8.9606757   -1076.5999   -1067.6392 
-   35550        3.555  0.076457358    1123.8334    280.40441   -14.795776    9.0250337   -1076.6643   -1067.6392 
-   35600         3.56  0.076457339    1139.5536    280.69755   -14.849214    9.0344686   -1076.6737   -1067.6392 
-   35650        3.565  0.076457352    1140.7103    280.04749   -14.917058    9.0135457   -1076.6528   -1067.6392 
-   35700         3.57  0.076457331    1142.1674    279.62947   -14.981817    9.0000914   -1076.6393   -1067.6392 
-   35750        3.575   0.07645736    1144.6546    281.13135   -15.039973    9.0484306   -1076.6877   -1067.6392 
-   35800         3.58  0.076457452    1144.7784    285.20803   -15.085998    9.1796418   -1076.8189   -1067.6392 
-   35850        3.585  0.076457435    1129.3741    290.12224   -15.107991    9.3378094    -1076.977   -1067.6392 
-   35900         3.59  0.076457393      1112.74    293.01297    -15.11219      9.43085   -1077.0701   -1067.6392 
-   35950        3.595  0.076457348    1103.3623    292.03339   -15.117469    9.3993213   -1077.0386   -1067.6392 
-   36000          3.6  0.076457342    1092.3592    288.39522   -15.133694     9.282224   -1076.9215   -1067.6392 
-   36050        3.605  0.076457368    1097.7068    284.33868    -15.15275    9.1516611   -1076.7909   -1067.6392 
-   36100         3.61  0.076457447    1089.6532     278.3984    -15.16353    8.9604684   -1076.5997   -1067.6392 
-   36150        3.615  0.076457405    1081.2352    270.14161    -15.16929    8.6947173   -1076.3339   -1067.6392 
-   36200         3.62  0.076457246    1076.5583    262.87042   -15.178409    8.4606885   -1076.0999   -1067.6392 
-   36250        3.625  0.076457235    1061.0661    259.62181     -15.1944    8.3561296   -1075.9954   -1067.6392 
-   36300         3.63   0.07645747    1050.7866    261.15131   -15.213791    8.4053577   -1076.0446   -1067.6392 
-   36350        3.635  0.076457644    1053.0141    266.64658   -15.238262    8.5822271   -1076.2215   -1067.6392 
-   36400         3.64  0.076457572    1037.7841    274.52553   -15.272383    8.8358172    -1076.475   -1067.6392 
-   36450        3.645  0.076457433    1003.6397    283.25391    -15.31747    9.1167468    -1076.756   -1067.6392 
-   36500         3.65  0.076457386    978.50118    290.76048   -15.359824    9.3583516   -1076.9976   -1067.6392 
-   36550        3.655  0.076457382    954.71445     294.4333   -15.380916    9.4765644   -1077.1158   -1067.6392 
-   36600         3.66  0.076457454     934.6731    293.09974   -15.381452    9.4336425   -1077.0729   -1067.6392 
-   36650        3.665  0.076457485    917.05162    288.19168   -15.372846    9.2756729   -1076.9149   -1067.6392 
-   36700         3.67  0.076457404    904.52028    282.67475   -15.369934    9.0981062   -1076.7373   -1067.6392 
-   36750        3.675  0.076457354    922.86218    278.65706   -15.385872    8.9687938    -1076.608   -1067.6392 
-   36800         3.68  0.076457377    950.29972    276.39567   -15.411585    8.8960092   -1076.5352   -1067.6392 
-   36850        3.685  0.076457379    947.97462    275.42079   -15.423194     8.864632   -1076.5039   -1067.6392 
-   36900         3.69  0.076457359    941.51877    276.16385   -15.417289    8.8885477   -1076.5278   -1067.6392 
-   36950        3.695  0.076457353     956.9108    279.42747   -15.409523      8.99359   -1076.6328   -1067.6392 
-   37000          3.7  0.076457317    971.60851    284.78002   -15.412025     9.165866   -1076.8051   -1067.6392 
-   37050        3.705  0.076457306    982.77877    290.53372   -15.432887    9.3510532   -1076.9903   -1067.6392 
-   37100         3.71  0.076457343    997.15237    294.70552   -15.468502    9.4853259   -1077.1246   -1067.6392 
-   37150        3.715  0.076457385    1016.0615    296.28658    -15.49906    9.5362134   -1077.1754   -1067.6392 
-   37200         3.72  0.076457326    1051.0664    296.04901   -15.514614    9.5285671   -1077.1678   -1067.6392 
-   37250        3.725  0.076457371    1089.2886    295.21317   -15.526145     9.501665   -1077.1409   -1067.6392 
-   37300         3.73  0.076457452    1106.1528    293.87568   -15.548007    9.4586168   -1077.0978   -1067.6392 
-   37350        3.735  0.076457445    1104.2757    291.48449   -15.577866    9.3816546   -1077.0209   -1067.6392 
-   37400         3.74  0.076457331    1085.4998    288.23588   -15.602969    9.2770954   -1076.9163   -1067.6392 
-   37450        3.745  0.076457268    1062.8115    285.35794   -15.620806    9.1844668   -1076.8237   -1067.6392 
-   37500         3.75  0.076457259    1070.5416    284.37772   -15.640178    9.1529175   -1076.7921   -1067.6392 
-   37550        3.755  0.076457261    1092.7901     285.9339   -15.668545    9.2030045   -1076.8422   -1067.6392 
-   37600         3.76  0.076457268    1115.2985    288.69513   -15.700277    9.2918767   -1076.9311   -1067.6392 
-   37650        3.765  0.076457312    1142.7167    290.22268   -15.717189    9.3410421   -1076.9803   -1067.6392 
-   37700         3.77  0.076457266    1159.0972    289.01456   -15.704132    9.3021579   -1076.9414   -1067.6392 
-   37750        3.775  0.076457153    1167.8654    285.54867   -15.672789    9.1906054   -1076.8298   -1067.6392 
-   37800         3.78  0.076457127    1147.6845    281.59483   -15.654861    9.0633481   -1076.7026   -1067.6392 
-   37850        3.785  0.076457194    1112.0309    278.61486   -15.657502    8.9674356   -1076.6067   -1067.6392 
-   37900         3.79  0.076457284    1085.8713    277.75431   -15.666153    8.9397381    -1076.579   -1067.6392 
-   37950        3.795  0.076457256    1063.8837    280.32673   -15.681907    9.0225334   -1076.6618   -1067.6392 
-   38000          3.8  0.076457157    1076.2096    286.41182   -15.708072    9.2183866   -1076.8576   -1067.6392 
-   38050        3.805  0.076457093    1101.2483    293.93325   -15.728993    9.4604696   -1077.0997   -1067.6392 
-   38100         3.81  0.076457058    1093.1319    300.15342   -15.736321    9.6606707   -1077.2999   -1067.6392 
-   38150        3.815  0.076457144    1052.1314    302.93086    -15.72822    9.7500647   -1077.3893   -1067.6392 
-   38200         3.82  0.076457165    1022.6071    302.06991   -15.711588    9.7223544   -1077.3616   -1067.6392 
-   38250        3.825  0.076457122    1033.0652    299.22877   -15.705515    9.6309102   -1077.2701   -1067.6392 
-   38300         3.83  0.076457164    1062.0732    295.72691   -15.720213    9.5182002   -1077.1574   -1067.6392 
-   38350        3.835  0.076457203    1064.4455    291.57116    -15.75021     9.384444   -1077.0237   -1067.6392 
-   38400         3.84  0.076457185    1056.9879    286.00051   -15.778615    9.2051482   -1076.8444   -1067.6392 
-   38450        3.845  0.076457163     1051.055    278.73145   -15.794206     8.971188   -1076.6104   -1067.6392 
-   38500         3.85  0.076457045    1043.4921    270.84089   -15.799919    8.7172241   -1076.3565   -1067.6392 
-   38550        3.855   0.07645701    1047.2952     264.8644    -15.80707    8.5248663   -1076.1641   -1067.6392 
-   38600         3.86  0.076457105    1066.4021    263.59538   -15.821774    8.4840218   -1076.1232   -1067.6392 
-   38650        3.865  0.076457109    1081.5763    268.25027   -15.841226    8.6338433   -1076.2731   -1067.6392 
-   38700         3.87  0.076457016    1072.3855    277.54565   -15.859692     8.933022   -1076.5723   -1067.6392 
-   38750        3.875  0.076456913    1054.1463    288.47412   -15.875746    9.2847635    -1076.924   -1067.6392 
-   38800         3.88  0.076456918     1046.099    297.63078    -15.88286    9.5794778   -1077.2187   -1067.6392 
-   38850        3.885  0.076456965    1035.9503    302.79444   -15.874155     9.745674   -1077.3849   -1067.6392 
-   38900         3.89  0.076456968    1006.8277    304.00878   -15.862675    9.7847584    -1077.424   -1067.6392 
-   38950        3.895  0.076456992    982.30541    302.68425   -15.866243    9.7421275   -1077.3814   -1067.6392 
-   39000          3.9  0.076457051    964.15884      300.333   -15.885469    9.6664508   -1077.3057   -1067.6392 
-   39050        3.905   0.07645708    963.47178    297.96261   -15.907738    9.5901579   -1077.2294   -1067.6392 
-   39100         3.91   0.07645707    982.39789    295.77017   -15.919704    9.5195926   -1077.1588   -1067.6392 
-   39150        3.915   0.07645701    986.19343    293.76453   -15.921564    9.4550395   -1077.0943   -1067.6392 
-   39200         3.92  0.076456973    973.23149    292.25935   -15.917749     9.406594   -1077.0458   -1067.6392 
-   39250        3.925   0.07645699     956.8331    292.06244   -15.915109    9.4002564   -1077.0395   -1067.6392 
-   39300         3.93  0.076457091    947.66562    293.77507   -15.928151    9.4553785   -1077.0946   -1067.6392 
-   39350        3.935  0.076457197     953.8454    296.30939    -15.95971    9.5369477   -1077.1762   -1067.6392 
-   39400         3.94  0.076457123      941.598    297.57903   -16.001499    9.5778122    -1077.217   -1067.6392 
-   39450        3.945  0.076456979    937.81347    295.88089   -16.028812    9.5231561   -1077.1624   -1067.6392 
-   39500         3.95  0.076456966    972.55148    291.44854   -16.022183    9.3804973   -1077.0197   -1067.6392 
-   39550        3.955  0.076456998    1016.9451    286.92489   -16.003393    9.2349002   -1076.8741   -1067.6392 
-   39600         3.96  0.076457077    1044.6221    284.67636   -16.001645    9.1625296   -1076.8018   -1067.6392 
-   39650        3.965  0.076457123    1054.2122    285.21332   -16.024476     9.179812    -1076.819   -1067.6392 
-   39700         3.97    0.0764571    1065.5507     287.8143   -16.060544    9.2635265   -1076.9028   -1067.6392 
-   39750        3.975  0.076457084    1090.1167    291.49835   -16.091023    9.3821005   -1077.0213   -1067.6392 
-   39800         3.98  0.076457092    1088.6899    295.37171   -16.105973    9.5067677    -1077.146   -1067.6392 
-   39850        3.985  0.076457119    1048.7529    298.22527   -16.109259    9.5986118   -1077.2378   -1067.6392 
-   39900         3.99  0.076457095     1002.706    298.65816    -16.11916    9.6125446   -1077.2518   -1067.6392 
-   39950        3.995  0.076457007    987.02608    295.67741   -16.143138    9.5166068   -1077.1558   -1067.6392 
-   40000            4  0.076456959    991.32371    290.38741   -16.167165    9.3463442   -1076.9856   -1067.6392 
-   40050        4.005  0.076456996    1005.4007    286.06135   -16.191789    9.2071066   -1076.8463   -1067.6392 
-   40100         4.01  0.076457058    1012.3385     284.2928   -16.225309    9.1501844   -1076.7894   -1067.6392 
-   40150        4.015  0.076457022    981.99522    284.09917   -16.253328    9.1439521   -1076.7832   -1067.6392 
-   40200         4.02  0.076457038    941.79789    284.62665   -16.265654    9.1609297   -1076.8002   -1067.6392 
-   40250        4.025  0.076457083    937.71916    286.12641   -16.277424    9.2092004   -1076.8484   -1067.6392 
-   40300         4.03  0.076457088    965.18662     288.6347   -16.293112    9.2899318   -1076.9292   -1067.6392 
-   40350        4.035  0.076457059    1017.9185    291.81257   -16.296246    9.3922139   -1077.0314   -1067.6392 
-   40400         4.04  0.076456957    1076.0557    296.38482   -16.287869    9.5393756   -1077.1786   -1067.6392 
-   40450        4.045  0.076456887    1095.6373    303.83922   -16.288858     9.779301   -1077.4185   -1067.6392 
-   40500         4.05  0.076456882    1073.7393    314.05155   -16.311397    10.107993   -1077.7472   -1067.6392 
-   40550        4.055  0.076456904    1044.4103    323.76759   -16.342897    10.420711   -1078.0599   -1067.6392 
-   40600         4.06  0.076457029    1034.8473    329.10878   -16.368322    10.592622   -1078.2319   -1067.6392 
-   40650        4.065  0.076457135    1060.2685    328.20348   -16.381961    10.563484   -1078.2027   -1067.6392 
-   40700         4.07  0.076457112    1074.3918    321.48063   -16.381837    10.347104   -1077.9863   -1067.6392 
-   40750        4.075  0.076457033    1068.0033    311.42134   -16.370626    10.023338   -1077.6626   -1067.6392 
-   40800         4.08  0.076457002    1062.9309    301.40533   -16.356398    9.7009645   -1077.3402   -1067.6392 
-   40850        4.085  0.076457035    1060.5178    293.82988   -16.353033    9.4571427   -1077.0964   -1067.6392 
-   40900         4.09  0.076457118    1042.7869    289.64315    -16.36814    9.3223897   -1076.9616   -1067.6392 
-   40950        4.095  0.076457102    1018.1514     288.9377   -16.391984    9.2996841   -1076.9389   -1067.6392 
-   41000          4.1  0.076457101    1008.7893    291.04209   -16.410378    9.3674155   -1077.0066   -1067.6392 
-   41050        4.105  0.076457128    1003.0943    294.82137   -16.429591    9.4890547   -1077.1283   -1067.6392 
-   41100         4.11   0.07645713    988.07337    298.92586   -16.468813    9.6211607   -1077.2604   -1067.6392 
-   41150        4.115  0.076457209    989.22727    301.53433   -16.530448    9.7051164   -1077.3443   -1067.6392 
-   41200         4.12  0.076457137    995.23968     300.7184    -16.59589    9.6788552   -1077.3181   -1067.6392 
-   41250        4.125  0.076457081    985.88397    295.87985   -16.651304    9.5231227   -1077.1624   -1067.6392 
-   41300         4.13  0.076457157    984.43258    288.32296   -16.693415    9.2798984   -1076.9191   -1067.6392 
-   41350        4.135  0.076457193    1006.7996    280.67631   -16.722715     9.033785    -1076.673   -1067.6392 
-   41400         4.14  0.076457144    1035.0581    275.89522   -16.743941    8.8799019   -1076.5191   -1067.6392 
-   41450        4.145  0.076457091     1055.193    276.48914   -16.770034    8.8990177   -1076.5382   -1067.6392 
-   41500         4.15  0.076457094     1049.464    282.98604    -16.80422    9.1081253   -1076.7474   -1067.6392 
-   41550        4.155  0.076457138    1033.4498    293.55036   -16.837757     9.448146   -1077.0874   -1067.6392 
-   41600         4.16  0.076457177    1025.5053    305.59852   -16.868232    9.8359254   -1077.4752   -1067.6392 
-   41650        4.165  0.076457144    1030.3407    316.75401     -16.9012    10.194974   -1077.8342   -1067.6392 
-   41700         4.17  0.076457109    1042.8576    325.10515   -16.941062    10.463762    -1078.103   -1067.6392 
-   41750        4.175  0.076457116    1041.7476    329.79088   -16.983477    10.614575   -1078.2538   -1067.6392 
-   41800         4.18  0.076457129    1021.8465    330.97667   -17.012787    10.652741    -1078.292   -1067.6392 
-   41850        4.185  0.076457027    1009.1192    329.54708   -17.026799    10.606729    -1078.246   -1067.6392 
-   41900         4.19  0.076457044    1009.0074    326.75477   -17.042781    10.516856   -1078.1561   -1067.6392 
-   41950        4.195  0.076457158    1008.7758    323.40391   -17.062093    10.409006   -1078.0482   -1067.6392 
-   42000          4.2  0.076457147    1005.3634    320.10432   -17.080158    10.302806    -1077.942   -1067.6392 
-   42050        4.205  0.076457115    991.88405    317.33885    -17.10087    10.213797    -1077.853   -1067.6392 
-   42100         4.21  0.076457042    980.63929      315.014   -17.130865     10.13897   -1077.7782   -1067.6392 
-   42150        4.215  0.076456975    998.50297    312.63763   -17.172141    10.062485   -1077.7017   -1067.6392 
-   42200         4.22   0.07645708    1026.9562    310.54725   -17.204551    9.9952042   -1077.6344   -1067.6392 
-   42250        4.225   0.07645718    1024.8324    310.92967   -17.213513    10.007513   -1077.6467   -1067.6392 
-   42300         4.23  0.076457083    1017.3813    314.39712   -17.205294    10.119115   -1077.7583   -1067.6392 
-   42350        4.235  0.076457003    1012.2184    317.86117   -17.191657    10.230608   -1077.8698   -1067.6392 
-   42400         4.24  0.076457062    1014.6726    317.97177    -17.18376    10.234168   -1077.8734   -1067.6392 
-   42450        4.245  0.076457115    1041.0192    313.50056     -17.1786    10.090259   -1077.7295   -1067.6392 
-   42500         4.25  0.076457027    1065.6231    305.46596   -17.164761    9.8316589   -1077.4709   -1067.6392 
-   42550        4.255  0.076456955     1061.963    296.42889   -17.133558     9.540794     -1077.18   -1067.6392 
-   42600         4.26  0.076457002     1048.971    289.79488   -17.095891     9.327273   -1076.9665   -1067.6392 
-   42650        4.265  0.076457008    1015.7483    288.18363   -17.073381    9.2754137   -1076.9146   -1067.6392 
-   42700         4.27  0.076456971    966.63074    291.62369    -17.06781    9.3861349   -1077.0254   -1067.6392 
-   42750        4.275  0.076456941     937.2059    298.17523   -17.069236    9.5970012   -1077.2362   -1067.6392 
-   42800         4.28  0.076456915    941.41873    305.73809   -17.079494    9.8404177   -1077.4796   -1067.6392 
-   42850        4.285  0.076456844    968.97273    312.62631   -17.099416     10.06212   -1077.7014   -1067.6392 
-   42900         4.29  0.076456817    989.21318     317.5486   -17.113085    10.220548   -1077.8598   -1067.6392 
-   42950        4.295   0.07645684    1007.6816    320.37965   -17.114449    10.311668   -1077.9509   -1067.6392 
-   43000          4.3  0.076456884    1017.4556     321.9046   -17.116189    10.360749        -1078   -1067.6392 
-   43050        4.305  0.076456934    997.36098    322.79504   -17.129186    10.389409   -1078.0286   -1067.6392 
-   43100         4.31  0.076456922     976.5255    323.56991   -17.161651    10.414349   -1078.0536   -1067.6392 
-   43150        4.315  0.076456789    965.28563    323.98987   -17.208478    10.427865   -1078.0671   -1067.6392 
-   43200         4.32  0.076456656      976.013    322.91929   -17.253423    10.393408   -1078.0326   -1067.6392 
-   43250        4.325   0.07645674    986.91303    319.71702   -17.290058     10.29034   -1077.9296   -1067.6392 
-   43300         4.33  0.076456855    994.50735    315.51655   -17.319905    10.155145   -1077.7944   -1067.6392 
-   43350        4.335  0.076456913    992.09776    312.98202   -17.344711    10.073569   -1077.7128   -1067.6392 
-   43400         4.34  0.076456873    993.00971    314.05271   -17.361697     10.10803   -1077.7473   -1067.6392 
-   43450        4.345  0.076456881    1011.1756    318.25407   -17.363193    10.243254   -1077.8825   -1067.6392 
-   43500         4.35  0.076456916    1022.1325    324.00289   -17.356684    10.428285   -1078.0675   -1067.6392 
-   43550        4.355  0.076456894    1001.5952    329.50567    -17.36965    10.605396   -1078.2446   -1067.6392 
-   43600         4.36  0.076456787    990.25729    331.52244   -17.398294    10.670307   -1078.3095   -1067.6392 
-   43650        4.365  0.076456812    1014.8329    327.94176   -17.418135     10.55506   -1078.1943   -1067.6392 
-   43700         4.37  0.076456927    1009.9859    320.07607   -17.423852    10.301897   -1077.9411   -1067.6392 
-   43750        4.375  0.076456903      969.415    310.42468   -17.431775    9.9912593   -1077.6305   -1067.6392 
-   43800         4.38  0.076456845     959.2175    300.83991   -17.450035    9.6827659    -1077.322   -1067.6392 
-   43850        4.385  0.076456904    972.76707    292.38261   -17.458814    9.4105611   -1077.0498   -1067.6392 
-   43900         4.39  0.076456967    1000.7902    286.33658   -17.440879     9.215965   -1076.8552   -1067.6392 
-   43950        4.395  0.076456908    1023.9806     285.0775   -17.417685    9.1754407   -1076.8147   -1067.6392 
-   44000          4.4  0.076456873     1016.312    289.59884   -17.414064    9.3209636   -1076.9602   -1067.6392 
-   44050        4.405  0.076456899    1002.0937    297.58236   -17.427534    9.5779192   -1077.2171   -1067.6392 
-   44100         4.41  0.076456992    979.49413    305.48344   -17.460189    9.8322216   -1077.4715   -1067.6392 
-   44150        4.415  0.076456954    957.12038    310.16996   -17.500467     9.983061   -1077.6223   -1067.6392 
-   44200         4.42  0.076456909    969.36774    310.67664   -17.517203    9.9993688   -1077.6386   -1067.6392 
-   44250        4.425  0.076457034     990.1925     309.6621   -17.501366     9.966715   -1077.6059   -1067.6392 
-   44300         4.43  0.076457126    997.07426    311.42685    -17.48063    10.023515   -1077.6627   -1067.6392 
-   44350        4.435  0.076457073     1012.156    317.95445   -17.477266    10.233611   -1077.8728   -1067.6392 
-   44400         4.44  0.076456939    1014.2778    328.00805   -17.482372    10.557194   -1078.1964   -1067.6392 
-   44450        4.445  0.076456926    999.33044    339.05571   -17.484164    10.912771    -1078.552   -1067.6392 
-   44500         4.45  0.076457063    992.03592    348.59795   -17.490492    11.219896   -1078.8591   -1067.6392 
-   44550        4.455  0.076457102    1000.0606    354.61439    -17.51719    11.413539   -1079.0528   -1067.6392 
-   44600         4.46  0.076456962    996.40689    355.89465   -17.569196    11.454745    -1079.094   -1067.6392 
-   44650        4.465  0.076456921    982.66296    351.92721   -17.625938     11.32705   -1078.9663   -1067.6392 
-   44700         4.47  0.076457079    980.49035    343.41935   -17.667243    11.053218   -1078.6925   -1067.6392 
-   44750        4.475  0.076457159    979.21197    332.02069    -17.68549    10.686344   -1078.3256   -1067.6392 
-   44800         4.48  0.076457107    992.32881    320.06951   -17.687575    10.301685   -1077.9409   -1067.6392 
-   44850        4.485  0.076456963    1013.5196     310.0827   -17.693112    9.9802522   -1077.6195   -1067.6392 
-   44900         4.49  0.076456969    1001.5918    303.20339   -17.722904    9.7588364   -1077.3981   -1067.6392 
-   44950        4.495   0.07645701    980.51163    298.27852   -17.770105    9.6003255   -1077.2396   -1067.6392 
-   45000          4.5  0.076457008    965.95999    294.19092     -17.8048    9.4687631    -1077.108   -1067.6392 
-   45050        4.505  0.076457017    961.98916    292.94732   -17.819999    9.4287368    -1077.068   -1067.6392 
-   45100         4.51   0.07645703    971.83236    297.17494   -17.826582    9.5648062    -1077.204   -1067.6392 
-   45150        4.515  0.076457062     971.3126    305.34652   -17.830021    9.8278148    -1077.467   -1067.6392 
-   45200         4.52  0.076457088    967.70533    313.76007   -17.837312    10.098611   -1077.7378   -1067.6392 
-   45250        4.525  0.076457101    978.16788    320.28707   -17.856874    10.308688   -1077.9479   -1067.6392 
-   45300         4.53  0.076457058    976.86282    324.31727   -17.883352    10.438403   -1078.0776   -1067.6392 
-   45350        4.535  0.076457004    957.06022    326.51332   -17.908809    10.509085   -1078.1483   -1067.6392 
-   45400         4.54  0.076457052    942.23138    327.86211   -17.932213    10.552497   -1078.1917   -1067.6392 
-   45450        4.545   0.07645704    939.40207    328.25924   -17.946431    10.565278   -1078.2045   -1067.6392 
-   45500         4.55  0.076456984     936.0127    327.92287   -17.951349    10.554452   -1078.1937   -1067.6392 
-   45550        4.555  0.076456984    943.56455    327.95367   -17.956533    10.555444   -1078.1947   -1067.6392 
-   45600         4.56  0.076456952    970.72253     329.0502   -17.962098    10.590736     -1078.23   -1067.6392 
-   45650        4.565  0.076456987    995.14598    331.17156   -17.959883    10.659014   -1078.2982   -1067.6392 
-   45700         4.57  0.076457009    998.94348    333.51018   -17.947766    10.734284   -1078.3735   -1067.6392 
-   45750        4.575  0.076456926    989.53969    334.52552   -17.932792    10.766963   -1078.4062   -1067.6392 
-   45800         4.58  0.076456925    980.95008    333.13239   -17.931126    10.722125   -1078.3614   -1067.6392 
-   45850        4.585  0.076457115    959.08206    328.86879    -17.93416    10.584897   -1078.2241   -1067.6392 
-   45900         4.59  0.076457157    946.57457    322.43709   -17.923384    10.377888   -1078.0171   -1067.6392 
-   45950        4.595   0.07645705    952.85741    316.41194   -17.913842    10.183964   -1077.8232   -1067.6392 
-   46000          4.6  0.076456979    945.08309    313.54756   -17.919013    10.091772    -1077.731   -1067.6392 
-   46050        4.605  0.076457016    924.59556    315.06793   -17.927039    10.140706   -1077.7799   -1067.6392 
-   46100         4.61  0.076457109    914.10059    320.37764   -17.937025    10.311603   -1077.9508   -1067.6392 
-   46150        4.615  0.076457104     917.2827    327.12661   -17.957731    10.528824   -1078.1681   -1067.6392 
-   46200         4.62  0.076457168    920.84155    332.53739   -17.977107    10.702974   -1078.3422   -1067.6392 
-   46250        4.625  0.076457189    935.24004    335.24356   -17.979199    10.790074   -1078.4293   -1067.6392 
-   46300         4.63    0.0764571    956.82788    335.57661   -17.975075    10.800794     -1078.44   -1067.6392 
-   46350        4.635  0.076457031    962.26794    334.10104   -17.978152    10.753301   -1078.3925   -1067.6392 
-   46400         4.64  0.076457042     962.1098    331.07198   -17.987144    10.655809    -1078.295   -1067.6392 
-   46450        4.645  0.076457107    952.75718    326.27068   -17.988379    10.501275   -1078.1405   -1067.6392 
-   46500         4.65  0.076457159    948.45576    319.53501   -17.972857    10.284482   -1077.9237   -1067.6392 
-   46550        4.655  0.076457197    951.57922    312.18572   -17.950863     10.04794   -1077.6872   -1067.6392 
-   46600         4.66  0.076457169    953.72078    306.60692   -17.937745    9.8683816   -1077.5076   -1067.6392 
-   46650        4.665   0.07645714    969.19209    304.86187   -17.945815    9.8122157   -1077.4514   -1067.6392 
-   46700         4.67  0.076457121    982.50268    307.98161   -17.974576    9.9126272   -1077.5519   -1067.6392 
-   46750        4.675  0.076457149     974.5768    314.91384   -18.000917    10.135746    -1077.775   -1067.6392 
-   46800         4.68  0.076457222    954.17186     322.2853   -18.003497    10.373003   -1078.0122   -1067.6392 
-   46850        4.685  0.076457263      943.539    327.31716   -17.991456    10.534957   -1078.1742   -1067.6392 
-   46900         4.69  0.076457272     943.2156    329.68269   -17.979619    10.611093   -1078.2503   -1067.6392 
-   46950        4.695  0.076457248    943.45366    330.93325   -17.974243    10.651343   -1078.2906   -1067.6392 
-   47000          4.7  0.076457135    949.24404    332.85406   -17.979019    10.713166   -1078.3524   -1067.6392 
-   47050        4.705  0.076457109    948.38347    335.49431   -17.990033    10.798145   -1078.4374   -1067.6392 
-   47100         4.71  0.076457108    930.57759    336.79293   -18.000912    10.839942   -1078.4792   -1067.6392 
-   47150        4.715  0.076457061    927.62433    334.90723   -18.010023    10.779249   -1078.4185   -1067.6392 
-   47200         4.72  0.076457026    952.31461    330.77819   -18.012971    10.646353   -1078.2856   -1067.6392 
-   47250        4.725  0.076457029    970.41647    328.26943    -18.01237    10.565606   -1078.2048   -1067.6392 
-   47300         4.73   0.07645704     968.2995    329.56928   -18.014991    10.607443   -1078.2467   -1067.6392 
-   47350        4.735  0.076457096     954.1138    332.31723    -18.02454    10.695888   -1078.3351   -1067.6392 
-   47400         4.74   0.07645714    968.01812    333.90938   -18.038354    10.747133   -1078.3864   -1067.6392 
-   47450        4.745  0.076457183    1006.2574    334.70242   -18.050106    10.772657   -1078.4119   -1067.6392 
-   47500         4.75  0.076457147    1037.4547    335.39669   -18.062338    10.795003   -1078.4342   -1067.6392 
-   47550        4.755  0.076457004    1027.5546    333.98227    -18.07862    10.749479   -1078.3887   -1067.6392 
-   47600         4.76  0.076457078    986.81013    328.40773   -18.100384    10.570058   -1078.2093   -1067.6392 
-   47650        4.765  0.076457236    980.12421    319.46388   -18.120191    10.282193   -1077.9214   -1067.6392 
-   47700         4.77  0.076457087    973.75413    310.20532   -18.133538     9.984199   -1077.6234   -1067.6392 
-   47750        4.775  0.076456955    944.49227    304.05996   -18.150575    9.7864056   -1077.4256   -1067.6392 
-   47800         4.78  0.076457043    934.26558    302.74055    -18.16342    9.7439395   -1077.3832   -1067.6392 
-   47850        4.785  0.076457163     946.5867    306.50326   -18.158739    9.8650453   -1077.5043   -1067.6392 
-   47900         4.79  0.076457207    956.86274    314.93949    -18.15119    10.136572   -1077.7758   -1067.6392 
-   47950        4.795   0.07645715    958.82327    326.06488   -18.164425    10.494651   -1078.1339   -1067.6392 
-   48000          4.8  0.076457039    947.13341     336.0645   -18.196245    10.816497   -1078.4557   -1067.6392 
-   48050        4.805  0.076457079    939.87276    341.25341   -18.222449    10.983506   -1078.6227   -1067.6392 
-   48100         4.81  0.076457027    941.59608    340.87478   -18.232947    10.971319   -1078.6106   -1067.6392 
-   48150        4.815  0.076456851    947.69448    337.06143   -18.235444    10.848584   -1078.4878   -1067.6392 
-   48200         4.82  0.076456923     945.0083    331.93845   -18.226235    10.683697   -1078.3229   -1067.6392 
-   48250        4.825  0.076457065    955.23353    326.88598   -18.206503    10.521079   -1078.1603   -1067.6392 
-   48300         4.83  0.076457035    976.25082    323.10993   -18.198786    10.399544   -1078.0388   -1067.6392 
-   48350        4.835  0.076456918    980.22652    320.95231    -18.21424    10.330099   -1077.9693   -1067.6392 
-   48400         4.84   0.07645681    991.61794    319.56431   -18.236887    10.285425   -1077.9247   -1067.6392 
-   48450        4.845  0.076456811    1004.3973    319.00657   -18.259638    10.267474   -1077.9067   -1067.6392 
-   48500         4.85  0.076456872    1011.2382    320.78368   -18.281738    10.324672   -1077.9639   -1067.6392 
-   48550        4.855  0.076456865    1011.4359    325.48338   -18.293785    10.475935   -1078.1152   -1067.6392 
-   48600         4.86  0.076456844    1005.7488    332.46822   -18.305193    10.700748     -1078.34   -1067.6392 
-   48650        4.865  0.076456876    989.87609    340.85827   -18.332595    10.970788     -1078.61   -1067.6392 
-   48700         4.87   0.07645693    968.07155    348.89288   -18.372402    11.229388   -1078.8686   -1067.6392 
-   48750        4.875  0.076456873    954.48433    354.07093   -18.412323    11.396048   -1079.0353   -1067.6392 
-   48800         4.88  0.076456838    951.82821     354.8518   -18.445418    11.421181   -1079.0604   -1067.6392 
-   48850        4.885  0.076456946    955.18291    351.65785   -18.473652    11.318381   -1078.9576   -1067.6392 
-   48900         4.89  0.076457014    961.21122     345.9779   -18.498732    11.135567   -1078.7748   -1067.6392 
-   48950        4.895  0.076456863    971.60448    338.99359   -18.517002    10.910772     -1078.55   -1067.6392 
-   49000          4.9  0.076456715    983.55102    331.29604   -18.525123     10.66302   -1078.3022   -1067.6392 
-   49050        4.905  0.076456793    965.60848    324.24302   -18.535514    10.436013   -1078.0752   -1067.6392 
-   49100         4.91  0.076456864    944.53951    319.79955   -18.557009    10.292997   -1077.9322   -1067.6392 
-   49150        4.915  0.076456768    947.20225    319.09103   -18.582911    10.270192   -1077.9094   -1067.6392 
-   49200         4.92  0.076456734    944.86084    321.47471   -18.607567    10.346913   -1077.9861   -1067.6392 
-   49250        4.925  0.076456851     940.6342    324.66116   -18.626242    10.449471   -1078.0887   -1067.6392 
-   49300         4.93  0.076456872     950.6162     326.9518    -18.64032    10.523198   -1078.1624   -1067.6392 
-   49350        4.935  0.076456643    952.42705    328.08816   -18.649274    10.559772    -1078.199   -1067.6392 
-   49400         4.94  0.076456451    940.33548    329.05106    -18.66058    10.590764     -1078.23   -1067.6392 
-   49450        4.945  0.076456558    946.93554    331.05799   -18.683544    10.655358   -1078.2946   -1067.6392 
-   49500         4.95  0.076456719    968.13429     334.1178   -18.710726    10.753841   -1078.3931   -1067.6392 
-   49550        4.955  0.076456712    989.14725    337.02333   -18.733226    10.847357   -1078.4866   -1067.6392 
-   49600         4.96  0.076456681    986.97561    338.47429   -18.752155    10.894058   -1078.5333   -1067.6392 
-   49650        4.965  0.076456692    980.18259    338.36307   -18.779369    10.890478   -1078.5297   -1067.6392 
-   49700         4.97  0.076456776    962.29895    337.41689   -18.815353    10.860024   -1078.4993   -1067.6392 
-   49750        4.975  0.076456852    943.47442    335.97999   -18.836611    10.813777    -1078.453   -1067.6392 
-   49800         4.98  0.076456829    951.10385    334.29845   -18.839995    10.759655   -1078.3989   -1067.6392 
-   49850        4.985  0.076456797    968.57767    333.00568    -18.84792    10.718046   -1078.3573   -1067.6392 
-   49900         4.99  0.076456886    973.40031    332.98155   -18.860429     10.71727   -1078.3565   -1067.6392 
-   49950        4.995  0.076456914    964.32242    335.13156   -18.853933    10.786469   -1078.4257   -1067.6392 
-   50000            5  0.076456921    972.52311    340.63067   -18.841947    10.963463   -1078.6027   -1067.6392 
-Loop time of 90.4316 on 1 procs for 50000 steps with 250 atoms
-
-Performance: 4.777 ns/day, 5.024 hours/ns, 552.904 timesteps/s
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 37.302     | 37.302     | 37.302     |   0.0 | 41.25
-Neigh   | 0.386      | 0.386      | 0.386      |   0.0 |  0.43
-Comm    | 0.7718     | 0.7718     | 0.7718     |   0.0 |  0.85
-Output  | 15.35      | 15.35      | 15.35      |   0.0 | 16.97
-Modify  | 36.465     | 36.465     | 36.465     |   0.0 | 40.32
-Other   |            | 0.1579     |            |       |  0.17
-
-Nlocal:    250 ave 250 max 250 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    1327 ave 1327 max 1327 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    7747 ave 7747 max 7747 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  15494 ave 15494 max 15494 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 15494
-Ave neighs/atom = 61.976
-Neighbor list builds = 614
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:30
diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 b/examples/SPIN/iron/log.11May18.spin.iron.g++.4
deleted file mode 100644
index 1467f8e2c5..0000000000
--- a/examples/SPIN/iron/log.11May18.spin.iron.g++.4
+++ /dev/null
@@ -1,1115 +0,0 @@
-LAMMPS (11 May 2018)
-# bcc iron in a 3d periodic box
-
-clear
-units 		metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array
-
-lattice 	bcc 2.8665
-Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
-  1 by 2 by 2 MPI processor grid
-create_atoms 	1 box
-Created 250 atoms
-  Time spent = 0.00023818 secs
-
-# setting mass, mag. moments, and interactions for bcc iron
-
-mass		1 55.845
-
-set 		group all spin/random 31 2.2
-  250 settings made for spin/random
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
-pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
-pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-
-fix 		3 all nve/spin lattice yes
-timestep	0.0001
-
-# compute and output options
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-thermo          50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		50000
-Neighbor list info ...
-  update every 10 steps, delay 20 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.77337
-  ghost atom cutoff = 5.77337
-  binsize = 2.88668, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair eam/alloy, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair spin/exchange, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
-Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
-       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
-      50        0.005  0.076456995    9402.4007    96.298333  -0.85659448    3.0994366   -1070.7387   -1067.6392 
-     100         0.01  0.076457028    9589.1846    86.330828  -0.87003341    2.7786247   -1070.4179   -1067.6392 
-     150        0.015  0.076457074    9673.9268    71.603402  -0.89006992    2.3046111   -1069.9438   -1067.6392 
-     200         0.02  0.076457106    9509.1148    54.648817  -0.91124541    1.7589146   -1069.3981   -1067.6392 
-     250        0.025  0.076457128      9004.27    38.599515  -0.93187522    1.2423553   -1068.8816   -1067.6392 
-     300         0.03  0.076457157    8353.4371    26.383018  -0.95082226    0.8491579   -1068.4884   -1067.6392 
-     350        0.035  0.076457207    7911.1316     20.01039  -0.96826468   0.64404992   -1068.2833   -1067.6392 
-     400         0.04  0.076457243    7775.9492    20.097682  -0.98706373   0.64685949   -1068.2861   -1067.6392 
-     450        0.045  0.076457231    7737.1225    25.687511   -1.0095684   0.82677249    -1068.466   -1067.6392 
-     500         0.05  0.076457204    7676.9809    34.604697   -1.0349855     1.113779    -1068.753   -1067.6392 
-     550        0.055  0.076457196    7550.2809    44.251809   -1.0609123    1.4242788   -1069.0635   -1067.6392 
-     600         0.06  0.076457188    7209.7657    52.475202   -1.0880854    1.6889551   -1069.3282   -1067.6392 
-     650        0.065   0.07645718    6691.1787    57.926479   -1.1179657    1.8644087   -1069.5036   -1067.6392 
-     700         0.07  0.076457185    6276.4003    60.030548   -1.1469999    1.9321298   -1069.5714   -1067.6392 
-     750        0.075   0.07645719    6149.9253    59.122504   -1.1721939    1.9029037   -1069.5421   -1067.6392 
-     800         0.08  0.076457195    6207.0587    56.349146   -1.1949365     1.813641   -1069.4529   -1067.6392 
-     850        0.085  0.076457199    6328.4635    53.154464   -1.2164642    1.7108177     -1069.35   -1067.6392 
-     900         0.09  0.076457199    6456.2716    50.837416   -1.2366018    1.6362417   -1069.2755   -1067.6392 
-     950        0.095  0.076457222    6495.1064    50.234549   -1.2539657    1.6168379   -1069.2561   -1067.6392 
-    1000          0.1  0.076457266     6416.775    51.592727   -1.2671834    1.6605519   -1069.2998   -1067.6392 
-    1050        0.105  0.076457256    6305.9015    54.719414   -1.2794824    1.7611868   -1069.4004   -1067.6392 
-    1100         0.11  0.076457222     6165.987     59.01343   -1.2960617    1.8993931   -1069.5386   -1067.6392 
-    1150        0.115  0.076457194    5941.7807    63.475298    -1.317859    2.0430017   -1069.6822   -1067.6392 
-    1200         0.12  0.076457182    5692.0982    67.036713   -1.3432854    2.1576286   -1069.7969   -1067.6392 
-    1250        0.125  0.076457217    5543.1736    68.917405   -1.3719994    2.2181602   -1069.8574   -1067.6392 
-    1300         0.13  0.076457263    5507.9968    68.753418   -1.4042339    2.2128821   -1069.8521   -1067.6392 
-    1350        0.135  0.076457286    5500.7848    66.608286   -1.4385667    2.1438394   -1069.7831   -1067.6392 
-    1400         0.14  0.076457254     5523.456    62.967429   -1.4712143    2.0266556   -1069.6659   -1067.6392 
-    1450        0.145  0.076457188    5501.5777     58.75732   -1.4990458      1.89115   -1069.5304   -1067.6392 
-    1500         0.15  0.076457175    5324.4931    55.246308   -1.5236774    1.7781453   -1069.4174   -1067.6392 
-    1550        0.155  0.076457234    5025.5908    53.607297   -1.5492947    1.7253925   -1069.3646   -1067.6392 
-    1600         0.16  0.076457297    4742.9546    54.443418   -1.5785798    1.7523036   -1069.3915   -1067.6392 
-    1650        0.165  0.076457321     4558.083    57.572305   -1.6113848    1.8530093   -1069.4922   -1067.6392 
-    1700         0.17  0.076457304    4479.4352    62.073307   -1.6443595    1.9978776   -1069.6371   -1067.6392 
-    1750        0.175  0.076457272    4520.5577    66.677964   -1.6742729     2.146082   -1069.7853   -1067.6392 
-    1800         0.18  0.076457253    4659.9114    70.277293   -1.7021557    2.2619292   -1069.9012   -1067.6392 
-    1850        0.185  0.076457257    4734.1597    72.135028   -1.7307798    2.3217219    -1069.961   -1067.6392 
-    1900         0.19  0.076457279    4632.2637    71.873382   -1.7598165    2.3133006   -1069.9525   -1067.6392 
-    1950        0.195  0.076457276    4496.6621     69.52131   -1.7866398    2.2375973   -1069.8768   -1067.6392 
-    2000          0.2  0.076457276    4507.4594     65.61098   -1.8106776    2.1117403    -1069.751   -1067.6392 
-    2050        0.205  0.076457288    4652.9279    61.016261   -1.8317479    1.9638557   -1069.6031   -1067.6392 
-    2100         0.21  0.076457307    4738.4188    56.745795   -1.8489776    1.8264074   -1069.4656   -1067.6392 
-    2150        0.215  0.076457279     4643.423    53.837376   -1.8647516    1.7327977    -1069.372   -1067.6392 
-    2200         0.22  0.076457215    4517.9871    53.044053   -1.8828305     1.707264   -1069.3465   -1067.6392 
-    2250        0.225   0.07645717    4436.4399    54.521839   -1.9038753    1.7548277   -1069.3941   -1067.6392 
-    2300         0.23  0.076457132    4318.8261    57.895634   -1.9276454    1.8634159   -1069.5026   -1067.6392 
-    2350        0.235  0.076457114    4148.8616    62.484473   -1.9559372    2.0111113   -1069.6503   -1067.6392 
-    2400         0.24  0.076457144    4014.8498    67.404243   -1.9902034    2.1694579   -1069.8087   -1067.6392 
-    2450        0.245  0.076457189     4004.017    71.654167   -2.0278558     2.306245   -1069.9455   -1067.6392 
-    2500         0.25  0.076457202    4109.5497    74.379393   -2.0629968    2.3939585   -1070.0332   -1067.6392 
-    2550        0.255  0.076457205    4251.6933    75.255112   -2.0918484    2.4221442   -1070.0614   -1067.6392 
-    2600         0.26  0.076457208    4320.6876    74.700611   -2.1169691    2.4042972   -1070.0435   -1067.6392 
-    2650        0.265  0.076457197    4297.5527    73.627823       -2.143    2.3697686    -1070.009   -1067.6392 
-    2700         0.27  0.076457213    4198.4852    72.957211   -2.1702374    2.3481845   -1069.9874   -1067.6392 
-    2750        0.275  0.076457256    4019.2384    73.353574   -2.1967187    2.3609417   -1070.0002   -1067.6392 
-    2800         0.28  0.076457288    3867.2492    75.083781   -2.2227117    2.4166298   -1070.0559   -1067.6392 
-    2850        0.285  0.076457302    3879.8471     77.82546   -2.2488766    2.5048728   -1070.1441   -1067.6392 
-    2900         0.29  0.076457321    4003.8986    80.741745   -2.2742584    2.5987357    -1070.238   -1067.6392 
-    2950        0.295  0.076457347    4026.6754    82.934399   -2.3001834     2.669308   -1070.3085   -1067.6392 
-    3000          0.3  0.076457334    3857.2183    83.701738   -2.3291113    2.6940054   -1070.3332   -1067.6392 
-    3050        0.305  0.076457295    3640.7581    82.615991   -2.3614721    2.6590598   -1070.2983   -1067.6392 
-    3100         0.31   0.07645725     3489.102    79.573679   -2.3943974    2.5611406   -1070.2004   -1067.6392 
-    3150        0.315  0.076457232    3396.4301    74.896125   -2.4236621    2.4105899   -1070.0498   -1067.6392 
-    3200         0.32  0.076457259      3378.11    69.450128   -2.4483292    2.2353063   -1069.8745   -1067.6392 
-    3250        0.325  0.076457289    3463.7734    64.542714   -2.4729224    2.0773573   -1069.7166   -1067.6392 
-    3300         0.33  0.076457318    3637.4971    61.346221    -2.500303    1.9744757   -1069.6137   -1067.6392 
-    3350        0.335  0.076457361    3833.5389    60.346704   -2.5252732    1.9423055   -1069.5815   -1067.6392 
-    3400         0.34  0.076457387    3965.2081    61.464125   -2.5426842    1.9782706   -1069.6175   -1067.6392 
-    3450        0.345  0.076457375    3976.7956     64.41797   -2.5565409    2.0733424   -1069.7126   -1067.6392 
-    3500         0.35  0.076457371    3862.8334    68.714547   -2.5743062     2.211631   -1069.8509   -1067.6392 
-    3550        0.355  0.076457375     3697.284    73.534942   -2.5974674    2.3667792    -1070.006   -1067.6392 
-    3600         0.36  0.076457362    3575.9012    77.902682   -2.6209385    2.5073583   -1070.1466   -1067.6392 
-    3650        0.365  0.076457345    3550.0667    81.043684   -2.6394846    2.6084539   -1070.2477   -1067.6392 
-    3700         0.37  0.076457309    3535.0981    82.730976     -2.65464    2.6627607    -1070.302   -1067.6392 
-    3750        0.375  0.076457309    3444.1795    83.322515   -2.6736085    2.6817998    -1070.321   -1067.6392 
-    3800         0.38  0.076457348    3323.7191    83.436143   -2.7008525     2.685457   -1070.3247   -1067.6392 
-    3850        0.385  0.076457368    3252.5404     83.62535   -2.7353937    2.6915468   -1070.3308   -1067.6392 
-    3900         0.39  0.076457344    3219.5349    84.088597   -2.7722909    2.7064568   -1070.3457   -1067.6392 
-    3950        0.395  0.076457316    3210.4164    84.636475   -2.8060651    2.7240906   -1070.3633   -1067.6392 
-    4000          0.4  0.076457319    3223.9708    85.042888   -2.8352998    2.7371713   -1070.3764   -1067.6392 
-    4050        0.405  0.076457335    3232.7108    85.266853   -2.8607963    2.7443798   -1070.3836   -1067.6392 
-    4100         0.41  0.076457314    3206.1428    85.444074   -2.8837721    2.7500838   -1070.3893   -1067.6392 
-    4150        0.415  0.076457325    3146.4589    85.771643   -2.9074131    2.7606269   -1070.3999   -1067.6392 
-    4200         0.42  0.076457395    3092.6283     86.24875   -2.9341331     2.775983   -1070.4152   -1067.6392 
-    4250        0.425   0.07645742    3103.0319    86.563557   -2.9622203    2.7861153   -1070.4253   -1067.6392 
-    4300         0.43  0.076457425    3116.9053    86.320099   -2.9880208    2.7782794   -1070.4175   -1067.6392 
-    4350        0.435  0.076457427    3061.2259    85.306966   -3.0085539    2.7456709   -1070.3849   -1067.6392 
-    4400         0.44  0.076457432    3033.5229    83.703441   -3.0243431    2.6940602   -1070.3333   -1067.6392 
-    4450        0.445  0.076457411    3042.5167    82.058057   -3.0397518    2.6411023   -1070.2803   -1067.6392 
-    4500         0.45  0.076457387    2994.5161    81.002427   -3.0597817     2.607126   -1070.2464   -1067.6392 
-    4550        0.455  0.076457413     2868.381    80.936403    -3.086593     2.605001   -1070.2442   -1067.6392 
-    4600         0.46  0.076457454    2716.5128    81.904984   -3.1192161    2.6361755   -1070.2754   -1067.6392 
-    4650        0.465  0.076457402     2628.691    83.537981   -3.1529675    2.6887347    -1070.328   -1067.6392 
-    4700         0.47  0.076457327    2609.7253    85.196185   -3.1819342    2.7421053   -1070.3813   -1067.6392 
-    4750        0.475  0.076457328    2604.4797    86.479192   -3.2088497    2.7833999   -1070.4226   -1067.6392 
-    4800         0.48  0.076457385    2610.7583    87.294321    -3.242028    2.8096355   -1070.4489   -1067.6392 
-    4850        0.485  0.076457398    2649.7853    87.477655   -3.2810534    2.8155362   -1070.4548   -1067.6392 
-    4900         0.49  0.076457371    2678.8351    86.820207   -3.3154833    2.7943757   -1070.4336   -1067.6392 
-    4950        0.495  0.076457344    2687.9239    85.543066   -3.3381845      2.75327   -1070.3925   -1067.6392 
-    5000          0.5  0.076457351    2720.6587    84.363474   -3.3508261    2.7153039   -1070.3545   -1067.6392 
-    5050        0.505  0.076457408    2755.8291    84.030245   -3.3582878    2.7045787   -1070.3438   -1067.6392 
-    5100         0.51  0.076457454    2753.2313    84.932962   -3.3648805    2.7336333   -1070.3729   -1067.6392 
-    5150        0.515  0.076457453    2706.7195    86.928397   -3.3711152    2.7978579   -1070.4371   -1067.6392 
-    5200         0.52  0.076457474    2678.1769    89.583728   -3.3768576    2.8833218   -1070.5226   -1067.6392 
-    5250        0.525  0.076457519    2699.6153     92.51484   -3.3860255    2.9776619   -1070.6169   -1067.6392 
-    5300         0.53  0.076457531    2703.4089    95.385751   -3.4040809    3.0700644   -1070.7093   -1067.6392 
-    5350        0.535  0.076457501    2642.6927    97.779641   -3.4335521    3.1471136   -1070.7863   -1067.6392 
-    5400         0.54  0.076457502    2536.3506    99.093181   -3.4686217    3.1893909   -1070.8286   -1067.6392 
-    5450        0.545  0.076457526     2496.939    98.768918   -3.4975315    3.1789543   -1070.8182   -1067.6392 
-    5500         0.55   0.07645752    2590.2958    96.816602   -3.5146308    3.1161175   -1070.7554   -1067.6392 
-    5550        0.555   0.07645751    2736.4682    93.934193   -3.5252273    3.0233449   -1070.6626   -1067.6392 
-    5600         0.56  0.076457511    2852.5255    91.119522   -3.5395987    2.9327525    -1070.572   -1067.6392 
-    5650        0.565   0.07645752    2911.6957    89.034641   -3.5601373     2.865649   -1070.5049   -1067.6392 
-    5700         0.57  0.076457504    2872.1072    87.822315    -3.578603    2.8266294   -1070.4659   -1067.6392 
-    5750        0.575  0.076457514    2742.4368    87.594069   -3.5903293    2.8192831   -1070.4585   -1067.6392 
-    5800         0.58  0.076457541    2620.8057     88.56771   -3.5997032    2.8506205   -1070.4899   -1067.6392 
-    5850        0.585  0.076457558    2577.6654    90.685493   -3.6121768     2.918783    -1070.558   -1067.6392 
-    5900         0.59  0.076457556    2603.2357    93.377822   -3.6265072    3.0054377   -1070.6447   -1067.6392 
-    5950        0.595  0.076457545    2622.1452    95.785548   -3.6355062    3.0829322   -1070.7222   -1067.6392 
-    6000          0.6  0.076457592    2584.5081    97.370124   -3.6379266     3.133933   -1070.7732   -1067.6392 
-    6050        0.605  0.076457628    2511.2974    98.197855   -3.6436111    3.1605742   -1070.7998   -1067.6392 
-    6100         0.61  0.076457605    2460.1929    98.607339   -3.6641341    3.1737537    -1070.813   -1067.6392 
-    6150        0.615  0.076457552    2425.1563     98.77721   -3.7023511    3.1792212   -1070.8185   -1067.6392 
-    6200         0.62  0.076457529    2378.8547    98.671042   -3.7529171    3.1758041    -1070.815   -1067.6392 
-    6250        0.625  0.076457536    2373.6127    98.176109   -3.8075656    3.1598743   -1070.7991   -1067.6392 
-    6300         0.63  0.076457584    2457.9835    97.287991   -3.8600042    3.1312895   -1070.7705   -1067.6392 
-    6350        0.635  0.076457603    2571.5799    96.270875   -3.9092353    3.0985528   -1070.7378   -1067.6392 
-    6400         0.64  0.076457558    2610.0081    95.435983   -3.9541076    3.0716812   -1070.7109   -1067.6392 
-    6450        0.645  0.076457543    2587.7565    94.898723   -3.9898259     3.054389   -1070.6936   -1067.6392 
-    6500         0.65  0.076457571    2592.6987     94.73176   -4.0156724    3.0490152   -1070.6882   -1067.6392 
-    6550        0.655  0.076457601    2601.6462    95.026393   -4.0381259    3.0584982   -1070.6977   -1067.6392 
-    6600         0.66  0.076457634    2566.7039    95.637128   -4.0616088    3.0781552   -1070.7174   -1067.6392 
-    6650        0.665  0.076457648    2514.9262    96.272229   -4.0866885    3.0985964   -1070.7378   -1067.6392 
-    6700         0.67  0.076457667    2469.8505    96.811573   -4.1148394    3.1159556   -1070.7552   -1067.6392 
-    6750        0.675  0.076457679    2455.7259    97.232643   -4.1435989    3.1295081   -1070.7687   -1067.6392 
-    6800         0.68  0.076457673    2468.7089    97.598131   -4.1658056    3.1412716   -1070.7805   -1067.6392 
-    6850        0.685  0.076457641    2449.9304    98.364281   -4.1815157    3.1659307   -1070.8052   -1067.6392 
-    6900         0.69  0.076457591    2353.8798    100.13599   -4.1974942    3.2229545   -1070.8622   -1067.6392 
-    6950        0.695  0.076457574    2209.8271    103.01376   -4.2144962    3.3155778   -1070.9548   -1067.6392 
-    7000          0.7   0.07645757    2076.4986    106.68059   -4.2313568    3.4335975   -1071.0728   -1067.6392 
-    7050        0.705  0.076457532    2018.5403    110.71749   -4.2520079    3.5635282   -1071.2028   -1067.6392 
-    7100         0.71  0.076457492    2065.9887    114.55487    -4.281219    3.6870374   -1071.3263   -1067.6392 
-    7150        0.715   0.07645748    2155.5459     117.3116   -4.3158586    3.7757647    -1071.415   -1067.6392 
-    7200         0.72  0.076457494    2209.3453    118.11442   -4.3476298    3.8016043   -1071.4408   -1067.6392 
-    7250        0.725  0.076457549    2217.3813    116.73458   -4.3751538     3.757193   -1071.3964   -1067.6392 
-    7300         0.73  0.076457599    2194.6993    113.55369   -4.4007611    3.6548138    -1071.294   -1067.6392 
-    7350        0.735   0.07645757    2162.8509    109.25439   -4.4239789    3.5164373   -1071.1557   -1067.6392 
-    7400         0.74  0.076457504    2179.0418     104.7754   -4.4453985    3.3722777   -1071.0115   -1067.6392 
-    7450        0.745  0.076457518    2259.2856    101.07787   -4.4663409    3.2532696   -1070.8925   -1067.6392 
-    7500         0.75  0.076457572    2343.5535    98.882501   -4.4873841    3.1826101   -1070.8218   -1067.6392 
-    7550        0.755  0.076457589    2398.2908     98.45877   -4.5060042    3.1689719   -1070.8082   -1067.6392 
-    7600         0.76  0.076457555    2420.4319    99.704417   -4.5200225     3.209064   -1070.8483   -1067.6392 
-    7650        0.765  0.076457552    2411.7072    102.42806   -4.5350873    3.2967265    -1070.936   -1067.6392 
-    7700         0.77  0.076457571    2387.7867    106.24775   -4.5597359    3.4196662   -1071.0589   -1067.6392 
-    7750        0.775  0.076457574     2378.614    110.33425   -4.5954327    3.5511934   -1071.1904   -1067.6392 
-    7800         0.78  0.076457546     2386.339    113.47426   -4.6333762    3.6522573   -1071.2915   -1067.6392 
-    7850        0.785  0.076457584    2373.6185    114.65304   -4.6634531    3.6901971   -1071.3294   -1067.6392 
-    7900         0.79  0.076457607    2346.7767    113.53184   -4.6813286    3.6541104   -1071.2933   -1067.6392 
-    7950        0.795  0.076457576    2325.1204    110.53074   -4.6884073    3.5575175   -1071.1968   -1067.6392 
-    8000          0.8  0.076457577    2299.9447    106.81524   -4.6940716    3.4379313   -1071.0772   -1067.6392 
-    8050        0.805  0.076457592    2281.6434    103.78514   -4.7080773    3.3404052   -1070.9796   -1067.6392 
-    8100         0.81  0.076457595    2279.2037    102.50084   -4.7334489    3.2990691   -1070.9383   -1067.6392 
-    8150        0.815  0.076457635    2249.7793    103.47522   -4.7690042    3.3304303   -1070.9697   -1067.6392 
-    8200         0.82  0.076457642    2189.9745    106.45522   -4.8073957     3.426344   -1071.0656   -1067.6392 
-    8250        0.825  0.076457606    2149.0282     110.6545   -4.8397042    3.5615011   -1071.2007   -1067.6392 
-    8300         0.83  0.076457542    2135.0181    115.25463   -4.8644908    3.7095598   -1071.3488   -1067.6392 
-    8350        0.835  0.076457496    2133.8536    119.41482   -4.8843171    3.8434585   -1071.4827   -1067.6392 
-    8400         0.84  0.076457518    2133.1467    122.18695   -4.8996144     3.932682   -1071.5719   -1067.6392 
-    8450        0.845  0.076457578    2134.2861    123.01595   -4.9155444    3.9593637   -1071.5986   -1067.6392 
-    8500         0.85  0.076457574     2141.613     121.9466   -4.9391276    3.9249459   -1071.5642   -1067.6392 
-    8550        0.855  0.076457587    2138.9082    119.39807   -4.9693983    3.8429195   -1071.4822   -1067.6392 
-    8600         0.86  0.076457616    2068.0673    116.09276    -5.000552    3.7365357   -1071.3758   -1067.6392 
-    8650        0.865  0.076457587    1952.0961    112.98671   -5.0303107    3.6365649   -1071.2758   -1067.6392 
-    8700         0.87  0.076457563    1866.7421    110.99219   -5.0605853    3.5723697   -1071.2116   -1067.6392 
-    8750        0.875   0.07645759    1830.3031    110.63824   -5.0918767    3.5609778   -1071.2002   -1067.6392 
-    8800         0.88  0.076457593    1839.3749    111.91657   -5.1197801    3.6021218   -1071.2414   -1067.6392 
-    8850        0.885   0.07645757      1836.93    114.56856   -5.1423719     3.687478   -1071.3267   -1067.6392 
-    8900         0.89  0.076457579    1795.2859    118.25516   -5.1643112    3.8061342   -1071.4454   -1067.6392 
-    8950        0.895  0.076457614    1766.8498    122.31379   -5.1895303    3.9367641    -1071.576   -1067.6392 
-    9000          0.9  0.076457668    1777.4862    125.80875   -5.2189311    4.0492522   -1071.6885   -1067.6392 
-    9050        0.905  0.076457701    1778.9988    127.84202    -5.250791    4.1146947   -1071.7539   -1067.6392 
-    9100         0.91  0.076457703    1756.3985    127.83199   -5.2809641    4.1143719   -1071.7536   -1067.6392 
-    9150        0.915  0.076457636    1750.7698    125.64781   -5.3037451    4.0440723   -1071.6833   -1067.6392 
-    9200         0.92  0.076457553    1795.5785    121.64446   -5.3145968    3.9152214   -1071.5545   -1067.6392 
-    9250        0.925  0.076457546    1884.6389    116.77819    -5.317446    3.7585968   -1071.3978   -1067.6392 
-    9300         0.93  0.076457575    1961.0059    112.44866   -5.3248028    3.6192473   -1071.2585   -1067.6392 
-    9350        0.935  0.076457586    1988.8357    109.85485   -5.3452949    3.5357635    -1071.175   -1067.6392 
-    9400         0.94  0.076457583    1972.3793    109.57616   -5.3783713    3.5267939    -1071.166   -1067.6392 
-    9450        0.945  0.076457572    1948.7911    111.48324   -5.4161951    3.5881745   -1071.2274   -1067.6392 
-    9500         0.95  0.076457563    1922.5709     114.9318   -5.4492314    3.6991693   -1071.3384   -1067.6392 
-    9550        0.955  0.076457545    1887.2071    119.14996    -5.473804    3.8349339   -1071.4742   -1067.6392 
-    9600         0.96  0.076457569    1854.7259    123.36854   -5.4904613    3.9707121   -1071.6099   -1067.6392 
-    9650        0.965  0.076457622    1827.4781     126.8424   -5.4992845    4.0825212   -1071.7218   -1067.6392 
-    9700         0.97  0.076457643    1811.2431    129.09763    -5.503264    4.1551074   -1071.7943   -1067.6392 
-    9750        0.975  0.076457625    1802.4995    130.06103   -5.5091498    4.1861153   -1071.8253   -1067.6392 
-    9800         0.98  0.076457569     1802.206    129.93881   -5.5226464    4.1821816   -1071.8214   -1067.6392 
-    9850        0.985  0.076457512    1815.5438    128.98667    -5.542848    4.1515359   -1071.7908   -1067.6392 
-    9900         0.99  0.076457501    1820.5473    127.45475   -5.5621249    4.1022301   -1071.7415   -1067.6392 
-    9950        0.995  0.076457538    1816.8204    125.90549   -5.5773991    4.0523658   -1071.6916   -1067.6392 
-   10000            1  0.076457537    1784.5276    125.28779   -5.5974427    4.0324847   -1071.6717   -1067.6392 
-   10050        1.005  0.076457529     1720.376    126.28509   -5.6322599    4.0645836   -1071.7038   -1067.6392 
-   10100         1.01  0.076457551    1689.9106    128.66253   -5.6814138    4.1411033   -1071.7803   -1067.6392 
-   10150        1.015  0.076457539    1713.0249    131.40846   -5.7369528    4.2294833   -1071.8687   -1067.6392 
-   10200         1.02  0.076457489    1743.8221     133.3229    -5.789472    4.2911009   -1071.9303   -1067.6392 
-   10250        1.025  0.076457427    1770.5405    133.47365   -5.8284105    4.2959531   -1071.9352   -1067.6392 
-   10300         1.03  0.076457402    1784.3689    131.77123    -5.852419    4.2411593   -1071.8804   -1067.6392 
-   10350        1.035  0.076457432    1759.9766    128.82223   -5.8669372    4.1462436   -1071.7855   -1067.6392 
-   10400         1.04  0.076457457    1756.0701     125.3228   -5.8723914    4.0336114   -1071.6728   -1067.6392 
-   10450        1.045  0.076457431    1796.2676    122.12283   -5.8711897     3.930618   -1071.5698   -1067.6392 
-   10500         1.05  0.076457363    1832.5849    120.24945   -5.8728862     3.870322   -1071.5096   -1067.6392 
-   10550        1.055  0.076457315    1825.9591    120.26647   -5.8808515    3.8708698   -1071.5101   -1067.6392 
-   10600         1.06  0.076457322    1783.5912    121.98369   -5.8879416    3.9261399   -1071.5654   -1067.6392 
-   10650        1.065   0.07645737    1765.4445    124.88567   -5.8906657    4.0195423   -1071.6588   -1067.6392 
-   10700         1.07  0.076457449    1789.2376    128.29349   -5.8943984    4.1292256   -1071.7685   -1067.6392 
-   10750        1.075  0.076457481    1818.6141    131.12076   -5.9023895    4.2202233   -1071.8595   -1067.6392 
-   10800         1.08  0.076457417    1821.6989    132.13157   -5.9106221    4.2527572    -1071.892   -1067.6392 
-   10850        1.085  0.076457331    1835.7675    130.83646   -5.9174483    4.2110729   -1071.8503   -1067.6392 
-   10900         1.09  0.076457313    1863.9325    127.86582   -5.9253528    4.1154608   -1071.7547   -1067.6392 
-   10950        1.095  0.076457328    1879.7524    124.69175   -5.9376375    4.0133007   -1071.6525   -1067.6392 
-   11000          1.1   0.07645735    1877.2445    122.96147   -5.9563654    3.9576103   -1071.5968   -1067.6392 
-   11050        1.105  0.076457334     1853.502    123.73028   -5.9816201    3.9823552   -1071.6216   -1067.6392 
-   11100         1.11  0.076457299       1840.4    127.02072   -6.0118687    4.0882605   -1071.7275   -1067.6392 
-   11150        1.115  0.076457349    1868.0417    131.88474   -6.0432323    4.2448126    -1071.884   -1067.6392 
-   11200         1.12  0.076457425    1906.0826    137.04774   -6.0742843    4.4109879   -1072.0502   -1067.6392 
-   11250        1.125  0.076457409    1916.8851    141.44887   -6.1055084    4.5526417   -1072.1919   -1067.6392 
-   11300         1.13  0.076457315     1929.063    144.55599   -6.1379843    4.6526467   -1072.2919   -1067.6392 
-   11350        1.135   0.07645728    1963.9888    146.27645   -6.1715945    4.7080209   -1072.3473   -1067.6392 
-   11400         1.14  0.076457317    2003.9719    146.52242    -6.201081    4.7159377   -1072.3552   -1067.6392 
-   11450        1.145  0.076457337    2032.7751    145.14866   -6.2190123    4.6717222    -1072.311   -1067.6392 
-   11500         1.15  0.076457346    2007.3165    142.48643    -6.228223    4.5860364   -1072.2253   -1067.6392 
-   11550        1.155  0.076457364     1930.307    139.42166   -6.2424032    4.4873945   -1072.1266   -1067.6392 
-   11600         1.16  0.076457384    1815.1751    136.55133   -6.2668555    4.3950107   -1072.0342   -1067.6392 
-   11650        1.165  0.076457374    1692.3408    134.02582   -6.2982889    4.3137251    -1071.953   -1067.6392 
-   11700         1.17  0.076457362    1632.1328    131.95661    -6.333283    4.2471259   -1071.8864   -1067.6392 
-   11750        1.175   0.07645735    1668.5268    130.40398   -6.3655085    4.1971534   -1071.8364   -1067.6392 
-   11800         1.18  0.076457303    1739.9788    129.31098   -6.3892439    4.1619742   -1071.8012   -1067.6392 
-   11850        1.185  0.076457253    1807.7337    128.65584   -6.4083517    4.1408881   -1071.7801   -1067.6392 
-   11900         1.19    0.0764573     1826.428    128.39557   -6.4305339    4.1325111   -1071.7717   -1067.6392 
-   11950        1.195  0.076457354     1740.376    128.35778    -6.456201    4.1312949   -1071.7705   -1067.6392 
-   12000          1.2  0.076457321    1628.3377    128.64127   -6.4864265    4.1404191   -1071.7797   -1067.6392 
-   12050        1.205  0.076457228    1610.9113    129.62765   -6.5236327    4.1721667   -1071.8114   -1067.6392 
-   12100         1.21   0.07645719    1647.6711    131.56179   -6.5624185    4.2344183   -1071.8736   -1067.6392 
-   12150        1.215  0.076457244    1667.2405    134.45387    -6.593096     4.327502   -1071.9667   -1067.6392 
-   12200         1.22  0.076457281    1650.0369    138.29884   -6.6148053    4.4512554   -1072.0905   -1067.6392 
-   12250        1.225  0.076457269    1610.0214    142.96914   -6.6359085    4.6015728   -1072.2408   -1067.6392 
-   12300         1.23  0.076457261    1594.6496    147.74828   -6.6580315     4.755393   -1072.3946   -1067.6392 
-   12350        1.235  0.076457238    1609.8485    151.54432   -6.6730075    4.8775714   -1072.5168   -1067.6392 
-   12400         1.24  0.076457201    1649.4384    153.78009   -6.6795567    4.9495317   -1072.5888   -1067.6392 
-   12450        1.245  0.076457189    1676.2248     154.4468   -6.6837801    4.9709901   -1072.6102   -1067.6392 
-   12500         1.25  0.076457239     1670.814    153.58107   -6.6881901    4.9431258   -1072.5824   -1067.6392 
-   12550        1.255  0.076457285    1649.8854     151.2045   -6.6908201    4.8666342   -1072.5059   -1067.6392 
-   12600         1.26  0.076457284    1650.7306    147.66332   -6.6919133    4.7526585   -1072.3919   -1067.6392 
-   12650        1.265  0.076457189    1716.8308    143.58784   -6.6915867    4.6214861   -1072.2607   -1067.6392 
-   12700         1.27  0.076457085    1831.8331    139.80608   -6.6912135    4.4997672    -1072.139   -1067.6392 
-   12750        1.275  0.076457143    1914.1068    137.09279   -6.6943577    4.4124378   -1072.0517   -1067.6392 
-   12800         1.28  0.076457209    1952.4216    135.78967   -6.7027456     4.370496   -1072.0097   -1067.6392 
-   12850        1.285  0.076457218    1975.0105     135.8441     -6.71489    4.3722479   -1072.0115   -1067.6392 
-   12900         1.29  0.076457295    1973.6709    137.16928   -6.7284709    4.4148997   -1072.0541   -1067.6392 
-   12950        1.295  0.076457414    1949.6975    139.70897   -6.7419581    4.4966417   -1072.1359   -1067.6392 
-   13000          1.3  0.076457467    1910.5263     143.0515   -6.7515077    4.6042234   -1072.2435   -1067.6392 
-   13050        1.305  0.076457461    1863.8288    146.61488   -6.7594325    4.7189138   -1072.3581   -1067.6392 
-   13100         1.31   0.07645739    1808.6316    149.91966   -6.7746805    4.8252807   -1072.4645   -1067.6392 
-   13150        1.315   0.07645729    1782.3809    152.39881   -6.7984035    4.9050739   -1072.5443   -1067.6392 
-   13200         1.32  0.076457252    1781.5232    153.48161   -6.8240019    4.9399248   -1072.5792   -1067.6392 
-   13250        1.325   0.07645725    1763.5272    152.93985   -6.8501794    4.9224879   -1072.5617   -1067.6392 
-   13300         1.33  0.076457252    1710.4946    150.83438   -6.8814293    4.8547215    -1072.494   -1067.6392 
-   13350        1.335  0.076457258    1644.7486    147.30722   -6.9178941    4.7411971   -1072.3804   -1067.6392 
-   13400         1.34  0.076457331    1605.6165    142.74866   -6.9539225    4.5944763   -1072.2337   -1067.6392 
-   13450        1.345  0.076457403    1581.6983    137.98535   -6.9831256    4.4411657   -1072.0804   -1067.6392 
-   13500         1.35  0.076457367    1564.3505    134.11939   -7.0019808    4.3167366    -1071.956   -1067.6392 
-   13550        1.355  0.076457301    1574.5107    132.21611   -7.0146772    4.2554781   -1071.8947   -1067.6392 
-   13600         1.36  0.076457257    1611.9755    132.80504   -7.0296151    4.2744333   -1071.9137   -1067.6392 
-   13650        1.365  0.076457201    1640.7113    135.56674   -7.0513962    4.3633208   -1072.0026   -1067.6392 
-   13700         1.37  0.076457189    1654.0361     139.6012   -7.0805562    4.4931729   -1072.1324   -1067.6392 
-   13750        1.375  0.076457229     1678.441    143.86647   -7.1124767    4.6304539   -1072.2697   -1067.6392 
-   13800         1.38  0.076457284    1686.1364    147.62332   -7.1379787    4.7513712   -1072.3906   -1067.6392 
-   13850        1.385  0.076457274    1656.3348    150.77783   -7.1529695    4.8529016   -1072.4921   -1067.6392 
-   13900         1.39  0.076457235    1597.0959    153.61417   -7.1618005    4.9441914   -1072.5834   -1067.6392 
-   13950        1.395  0.076457252    1565.4065    156.26062    -7.170134    5.0293694   -1072.6686   -1067.6392 
-   14000          1.4  0.076457261    1576.0797    158.74996   -7.1843908    5.1094907   -1072.7487   -1067.6392 
-   14050        1.405  0.076457231    1597.0006    160.90398   -7.2025683    5.1788195   -1072.8181   -1067.6392 
-   14100         1.41  0.076457223    1613.5592    162.39878   -7.2156174    5.2269309   -1072.8662   -1067.6392 
-   14150        1.415  0.076457286    1629.6758    163.17046   -7.2245128     5.251768    -1072.891   -1067.6392 
-   14200         1.42  0.076457403    1653.3044    163.16418   -7.2361077    5.2515657   -1072.8908   -1067.6392 
-   14250        1.425  0.076457462    1662.8527    162.13868   -7.2521095    5.2185594   -1072.8578   -1067.6392 
-   14300         1.43  0.076457412    1630.9111     160.1566   -7.2734168    5.1547645    -1072.794   -1067.6392 
-   14350        1.435  0.076457382    1580.8899    157.80029   -7.3028008    5.0789247   -1072.7182   -1067.6392 
-   14400         1.44  0.076457398    1564.0104     155.5646    -7.336948    5.0069673   -1072.6462   -1067.6392 
-   14450        1.445  0.076457402    1558.3075    153.27872   -7.3628999    4.9333947   -1072.5726   -1067.6392 
-   14500         1.45  0.076457377    1530.3969    150.48123   -7.3702551    4.8433552   -1072.4826   -1067.6392 
-   14550        1.455  0.076457353    1511.7287    147.14899    -7.362315    4.7361044   -1072.3753   -1067.6392 
-   14600         1.46  0.076457341    1535.6604    143.91325   -7.3525622    4.6319595   -1072.2712   -1067.6392 
-   14650        1.465  0.076457346    1579.1663    141.56448   -7.3510104    4.5563627   -1072.1956   -1067.6392 
-   14700         1.47  0.076457397    1612.3535    140.59549    -7.360296    4.5251749   -1072.1644   -1067.6392 
-   14750        1.475  0.076457471    1642.2272    141.10169   -7.3761707    4.5414673   -1072.1807   -1067.6392 
-   14800         1.48  0.076457425    1655.8317    143.06873   -7.3922813     4.604778    -1072.244   -1067.6392 
-   14850        1.485  0.076457358    1635.8169    146.57617   -7.4084124    4.7176678   -1072.3569   -1067.6392 
-   14900         1.49   0.07645736    1620.3521    151.43759   -7.4283243    4.8741364   -1072.5134   -1067.6392 
-   14950        1.495  0.076457392    1613.6163    156.81465    -7.451549    5.0472011   -1072.6864   -1067.6392 
-   15000          1.5  0.076457432    1641.9185    161.49441   -7.4752177    5.1978229   -1072.8371   -1067.6392 
-   15050        1.505  0.076457454     1694.671    164.44492   -7.4987743    5.2927872    -1072.932   -1067.6392 
-   15100         1.51  0.076457415    1736.9184     165.1692   -7.5221765    5.3160988   -1072.9553   -1067.6392 
-   15150        1.515  0.076457338     1752.072    163.78444   -7.5411028    5.2715294   -1072.9108   -1067.6392 
-   15200         1.52  0.076457306    1752.6181    161.09848    -7.553989    5.1850797   -1072.8243   -1067.6392 
-   15250        1.525  0.076457359    1736.1908    158.22125   -7.5667375    5.0924736   -1072.7317   -1067.6392 
-   15300         1.53  0.076457401    1730.7557     155.8948   -7.5868022    5.0175953   -1072.6568   -1067.6392 
-   15350        1.535  0.076457406    1749.4877    154.29785   -7.6163309    4.9661959   -1072.6054   -1067.6392 
-   15400         1.54  0.076457413    1767.8554      153.256    -7.646484    4.9326634   -1072.5719   -1067.6392 
-   15450        1.545  0.076457408    1774.3702    152.86159   -7.6690389    4.9199689   -1072.5592   -1067.6392 
-   15500         1.55  0.076457491    1770.2174    153.59646   -7.6870142    4.9436212   -1072.5829   -1067.6392 
-   15550        1.555  0.076457608    1767.1771    155.78946   -7.7079221    5.0142046   -1072.6534   -1067.6392 
-   15600         1.56  0.076457561    1738.6373    159.28425   -7.7334961    5.1266873   -1072.7659   -1067.6392 
-   15650        1.565  0.076457428    1700.8184    163.47112   -7.7586601    5.2614448   -1072.9007   -1067.6392 
-   15700         1.57  0.076457375    1688.1496    167.31488   -7.7745852    5.3851594   -1073.0244   -1067.6392 
-   15750        1.575  0.076457393    1700.6524    169.85179   -7.7793279    5.4668117    -1073.106   -1067.6392 
-   15800         1.58  0.076457312    1732.7457    170.75736   -7.7843367    5.4959582   -1073.1352   -1067.6392 
-   15850        1.585  0.076457273    1770.0139    169.97991   -7.7986828    5.4709353   -1073.1102   -1067.6392 
-   15900         1.59  0.076457392    1786.2936    167.32785   -7.8165236    5.3855768   -1073.0248   -1067.6392 
-   15950        1.595  0.076457536    1758.2055    162.95664   -7.8294313     5.244886   -1072.8841   -1067.6392 
-   16000          1.6  0.076457587    1701.2308    157.82826   -7.8390235     5.079825   -1072.7191   -1067.6392 
-   16050        1.605  0.076457541    1658.3347    153.26331   -7.8499456    4.9328986   -1072.5721   -1067.6392 
-   16100         1.61  0.076457398    1664.9861    150.22106   -7.8641896    4.8349815   -1072.4742   -1067.6392 
-   16150        1.615  0.076457358    1704.9163    148.78635   -7.8778806    4.7888042    -1072.428   -1067.6392 
-   16200         1.62  0.076457411     1717.877    148.52697   -7.8854701    4.7804557   -1072.4197   -1067.6392 
-   16250        1.625  0.076457389    1676.6721    149.39648   -7.8911926    4.8084417   -1072.4477   -1067.6392 
-   16300         1.63  0.076457343    1606.1432    151.67229   -7.9043128    4.8816903   -1072.5209   -1067.6392 
-   16350        1.635  0.076457336    1579.1024    155.15678   -7.9251862    4.9938414   -1072.6331   -1067.6392 
-   16400         1.64  0.076457384    1586.2825    159.18596    -7.949204    5.1235238   -1072.7628   -1067.6392 
-   16450        1.645  0.076457396    1574.4855    163.18237    -7.976768    5.2521512   -1072.8914   -1067.6392 
-   16500         1.65   0.07645733    1576.1962    166.71848   -8.0077333    5.3659636   -1073.0052   -1067.6392 
-   16550        1.655   0.07645727    1597.1073    169.59771    -8.038467    5.4586339   -1073.0979   -1067.6392 
-   16600         1.66  0.076457285     1599.917    171.99866     -8.06723    5.5359104   -1073.1751   -1067.6392 
-   16650        1.665  0.076457312    1567.2444    174.07518   -8.0934269    5.6027449    -1073.242   -1067.6392 
-   16700         1.67  0.076457288    1538.1861    175.68138   -8.1188007    5.6544416   -1073.2937   -1067.6392 
-   16750        1.675   0.07645721    1511.9049    176.53933    -8.146985    5.6820555   -1073.3213   -1067.6392 
-   16800         1.68  0.076457228     1468.497    176.55444   -8.1808459    5.6825417   -1073.3218   -1067.6392 
-   16850        1.685  0.076457264     1431.494     175.8924   -8.2214633    5.6612334   -1073.3005   -1067.6392 
-   16900         1.69  0.076457269    1415.3928    174.78298    -8.266249    5.6255257   -1073.2648   -1067.6392 
-   16950        1.695  0.076457225    1452.9617    173.33174   -8.3082586    5.5788167    -1073.218   -1067.6392 
-   17000          1.7  0.076457179    1470.3678    171.67883   -8.3449394    5.5256165   -1073.1648   -1067.6392 
-   17050        1.705  0.076457163    1443.7364    169.99399   -8.3798127    5.4713883   -1073.1106   -1067.6392 
-   17100         1.71   0.07645721    1420.9961    168.25292   -8.4131544    5.4153509   -1073.0546   -1067.6392 
-   17150        1.715  0.076457295    1438.9266    166.52365   -8.4428287    5.3596929   -1072.9989   -1067.6392 
-   17200         1.72  0.076457288    1491.1593    165.33242   -8.4714901    5.3213522   -1072.9606   -1067.6392 
-   17250        1.725  0.076457246    1522.9686    165.31615   -8.5004148    5.3208287   -1072.9601   -1067.6392 
-   17300         1.73  0.076457324    1507.7851    166.83662   -8.5254522     5.369766    -1073.009   -1067.6392 
-   17350        1.735  0.076457348    1472.7382    169.83517   -8.5448034    5.4662768   -1073.1055   -1067.6392 
-   17400         1.74  0.076457306    1446.0079      173.344   -8.5542116    5.5792111   -1073.2184   -1067.6392 
-   17450        1.745   0.07645735      1428.36    175.90072   -8.5502511     5.661501   -1073.3007   -1067.6392 
-   17500         1.75  0.076457419     1424.108    176.56743   -8.5390662    5.6829599   -1073.3222   -1067.6392 
-   17550        1.755  0.076457329    1441.9785    175.33547   -8.5352293    5.6433082   -1073.2825   -1067.6392 
-   17600         1.76  0.076457184     1458.608    172.71768   -8.5475316    5.5590527   -1073.1983   -1067.6392 
-   17650        1.765  0.076457192    1468.4405    169.36794   -8.5725313    5.4512387   -1073.0905   -1067.6392 
-   17700         1.77  0.076457276    1483.3347    165.84641   -8.6000497    5.3378954   -1072.9771   -1067.6392 
-   17750        1.775  0.076457328    1488.5201     162.8195   -8.6287352    5.2404721   -1072.8797   -1067.6392 
-   17800         1.78   0.07645732    1470.5993    161.04107   -8.6640671    5.1832319   -1072.8225   -1067.6392 
-   17850        1.785  0.076457278    1462.6343    161.04849   -8.7048157    5.1834707   -1072.8227   -1067.6392 
-   17900         1.79  0.076457233    1453.3573    163.16996   -8.7450188    5.2517519    -1072.891   -1067.6392 
-   17950        1.795  0.076457161    1447.1007    167.58872   -8.7859818    5.3939729   -1073.0332   -1067.6392 
-   18000          1.8  0.076457139    1440.0053    173.87077    -8.833056    5.5961657   -1073.2354   -1067.6392 
-   18050        1.805  0.076457185    1418.2881    180.47756   -8.8792523    5.8088102    -1073.448   -1067.6392 
-   18100         1.81  0.076457223    1401.1744    185.61692   -8.9125448    5.9742247   -1073.6135   -1067.6392 
-   18150        1.815   0.07645727    1389.0345    188.42536   -8.9312647    6.0646165   -1073.7039   -1067.6392 
-   18200         1.82  0.076457264    1387.7229    189.24556   -8.9469259    6.0910152   -1073.7302   -1067.6392 
-   18250        1.825  0.076457202    1402.1898    188.92804   -8.9718195    6.0807957     -1073.72   -1067.6392 
-   18300         1.83  0.076457177     1390.586    188.00713   -9.0028575    6.0511554   -1073.6904   -1067.6392 
-   18350        1.835  0.076457182    1352.2199    186.92382   -9.0291119    6.0162881   -1073.6555   -1067.6392 
-   18400         1.84  0.076457214     1348.252    186.22966   -9.0428346    5.9939461   -1073.6332   -1067.6392 
-   18450        1.845  0.076457257    1391.9407     186.3174   -9.0469158    5.9967701    -1073.636   -1067.6392 
-   18500         1.85   0.07645722    1426.8552    186.92904   -9.0496753    6.0164563   -1073.6557   -1067.6392 
-   18550        1.855  0.076457185    1446.4566    187.30921   -9.0572556    6.0286923   -1073.6679   -1067.6392 
-   18600         1.86  0.076457223    1464.9221    186.80304   -9.0713411    6.0124008   -1073.6516   -1067.6392 
-   18650        1.865  0.076457199    1471.3202    185.06559   -9.0868448    5.9564798   -1073.5957   -1067.6392 
-   18700         1.87   0.07645725    1461.0629    182.41219   -9.1051202     5.871078   -1073.5103   -1067.6392 
-   18750        1.875  0.076457345    1431.7789    179.46716   -9.1294581    5.7762898   -1073.4155   -1067.6392 
-   18800         1.88  0.076457274    1409.3438    176.48484   -9.1499481    5.6803016   -1073.3195   -1067.6392 
-   18850        1.885  0.076457201    1370.4168    173.84236   -9.1643576    5.5952513   -1073.2345   -1067.6392 
-   18900         1.89  0.076457245    1307.0644    172.24292   -9.1908564     5.543772    -1073.183   -1067.6392 
-   18950        1.895  0.076457257    1298.5302    171.72024   -9.2357227    5.5269491   -1073.1662   -1067.6392 
-   19000          1.9  0.076457286    1335.2088    171.37187   -9.2735952    5.5157366    -1073.155   -1067.6392 
-   19050        1.905  0.076457382    1347.2532    170.91617   -9.2850717    5.5010696   -1073.1403   -1067.6392 
-   19100         1.91  0.076457395    1332.8305    171.59912   -9.2864975    5.5230508   -1073.1623   -1067.6392 
-   19150        1.915  0.076457344    1304.8597    174.54105   -9.2959387    5.6177392    -1073.257   -1067.6392 
-   19200         1.92  0.076457301    1276.1592    179.42057    -9.309653    5.7747904    -1073.414   -1067.6392 
-   19250        1.925  0.076457274    1260.6559    185.20252    -9.325615    5.9608868   -1073.6001   -1067.6392 
-   19300         1.93  0.076457271     1265.939    190.71739   -9.3483129    6.1383871   -1073.7776   -1067.6392 
-   19350        1.935  0.076457278     1304.535    194.87898   -9.3783203    6.2723313   -1073.9116   -1067.6392 
-   19400         1.94   0.07645731    1362.5576    197.21347   -9.4193269    6.3474686   -1073.9867   -1067.6392 
-   19450        1.945  0.076457423    1382.7886    197.45962   -9.4694007     6.355391   -1073.9946   -1067.6392 
-   19500         1.95  0.076457472     1352.303    195.21464   -9.5133315    6.2831347   -1073.9224   -1067.6392 
-   19550        1.955  0.076457413    1318.6835    190.89792   -9.5445597    6.1441978   -1073.7834   -1067.6392 
-   19600         1.96  0.076457386    1300.0189    186.19759   -9.5724767    5.9929138   -1073.6321   -1067.6392 
-   19650        1.965  0.076457417    1281.4514    182.93348   -9.6006152    5.8878559   -1073.5271   -1067.6392 
-   19700         1.97   0.07645744    1265.2354    182.28868    -9.628322    5.8671025   -1073.5063   -1067.6392 
-   19750        1.975  0.076457421    1267.1291    184.68067   -9.6640365    5.9440908   -1073.5833   -1067.6392 
-   19800         1.98  0.076457374    1293.1065     189.3714   -9.7123982    6.0950654   -1073.7343   -1067.6392 
-   19850        1.985  0.076457367     1329.191    194.76572   -9.7631294     6.268686   -1073.9079   -1067.6392 
-   19900         1.99  0.076457418    1354.9407    199.74508    -9.810328    6.4289505   -1074.0682   -1067.6392 
-   19950        1.995  0.076457493    1364.3708    203.86864   -9.8606606    6.5616706   -1074.2009   -1067.6392 
-   20000            2  0.076457544     1370.452    206.23944   -9.9126035    6.6379764   -1074.2772   -1067.6392 
-   20050        2.005  0.076457509    1383.7523    205.76789   -9.9571492    6.6227992    -1074.262   -1067.6392 
-   20100         2.01  0.076457429    1414.7434    202.49809   -9.9940319     6.517558   -1074.1568   -1067.6392 
-   20150        2.015  0.076457429    1440.4523    197.73428   -10.025459    6.3642312   -1074.0035   -1067.6392 
-   20200         2.02  0.076457497    1438.5359    193.30554   -10.048612    6.2216888   -1073.8609   -1067.6392 
-   20250        2.025   0.07645744    1414.6747    190.72151   -10.062382    6.1385198   -1073.7778   -1067.6392 
-   20300         2.03   0.07645731    1378.8817    190.25946   -10.069669    6.1236485   -1073.7629   -1067.6392 
-   20350        2.035  0.076457261    1346.5661    190.90571   -10.074723    6.1444483   -1073.7837   -1067.6392 
-   20400         2.04  0.076457374    1317.3739    191.59018    -10.08691    6.1664785   -1073.8057   -1067.6392 
-   20450        2.045  0.076457432    1298.4495    191.78045   -10.110389    6.1726027   -1073.8118   -1067.6392 
-   20500         2.05  0.076457389    1307.5371    191.15865   -10.137263    6.1525895   -1073.7918   -1067.6392 
-   20550        2.055   0.07645742      1349.47    189.92735   -10.166271    6.1129591   -1073.7522   -1067.6392 
-   20600         2.06  0.076457466    1398.5195     188.8647   -10.202844    6.0787568    -1073.718   -1067.6392 
-   20650        2.065  0.076457498    1429.8721    188.62808    -10.24022    6.0711412   -1073.7104   -1067.6392 
-   20700         2.07  0.076457542    1418.3434    189.78814   -10.271874    6.1084787   -1073.7477   -1067.6392 
-   20750        2.075  0.076457458    1385.6893    192.47669   -10.295734    6.1950118   -1073.8342   -1067.6392 
-   20800         2.08  0.076457259    1384.4289    196.10104   -10.308523    6.3116642   -1073.9509   -1067.6392 
-   20850        2.085    0.0764572    1421.2966      200.257   -10.317753    6.4454271   -1074.0847   -1067.6392 
-   20900         2.09  0.076457326    1452.7855    205.19616   -10.341775    6.6043977   -1074.2436   -1067.6392 
-   20950        2.095  0.076457501    1427.8013    210.86618   -10.385931    6.7868916   -1074.4261   -1067.6392 
-   21000          2.1  0.076457596    1357.2483    216.14216    -10.43158    6.9567033   -1074.5959   -1067.6392 
-   21050        2.105   0.07645759    1324.5353     219.6255   -10.462375    7.0688173   -1074.7081   -1067.6392 
-   21100         2.11  0.076457496    1347.0889    220.73435    -10.48964    7.1045064   -1074.7437   -1067.6392 
-   21150        2.115  0.076457458    1361.8801    219.46337   -10.529469    7.0635988   -1074.7028   -1067.6392 
-   21200         2.12  0.076457466    1365.4715    216.13572   -10.578785    6.9564959   -1074.5957   -1067.6392 
-   21250        2.125  0.076457537    1362.6717    211.57708   -10.625983    6.8097726    -1074.449   -1067.6392 
-   21300         2.13  0.076457586    1340.2017    206.63829    -10.66147    6.6508137     -1074.29   -1067.6392 
-   21350        2.135  0.076457554    1331.9946    201.93393   -10.679818    6.4994001   -1074.1386   -1067.6392 
-   21400         2.14  0.076457547    1347.0023    198.28955    -10.68412     6.382103   -1074.0213   -1067.6392 
-   21450        2.145  0.076457533    1340.6741     196.9082   -10.686481    6.3376433   -1073.9769   -1067.6392 
-   21500         2.15  0.076457456    1316.0121    198.72879   -10.696049    6.3962403   -1074.0355   -1067.6392 
-   21550        2.155  0.076457391    1324.8545    203.55687   -10.714867     6.551636   -1074.1909   -1067.6392 
-   21600         2.16  0.076457382    1351.2014    209.51125   -10.739588    6.7432823   -1074.3825   -1067.6392 
-   21650        2.165  0.076457455    1366.4862    213.95654   -10.765901    6.8863571   -1074.5256   -1067.6392 
-   21700         2.17  0.076457459    1377.4225    215.23385   -10.795997    6.9274684   -1074.5667   -1067.6392 
-   21750        2.175  0.076457481    1396.0304    212.90984   -10.825441    6.8526684   -1074.4919   -1067.6392 
-   21800         2.18  0.076457615    1387.0649    207.72279   -10.844968    6.6857194    -1074.325   -1067.6392 
-   21850        2.185   0.07645756    1347.9695    201.50492    -10.85814    6.4855922   -1074.1248   -1067.6392 
-   21900         2.19  0.076457366    1323.2228    196.28581   -10.872625    6.3176113   -1073.9568   -1067.6392 
-   21950        2.195  0.076457329    1315.1922    193.83068   -10.887085    6.2385908   -1073.8778   -1067.6392 
-   22000          2.2  0.076457369    1307.9895    195.03955   -10.898532    6.2774994   -1073.9167   -1067.6392 
-   22050        2.205  0.076457333    1302.1738    199.68283   -10.909377    6.4269467   -1074.0662   -1067.6392 
-   22100         2.21  0.076457379    1305.5855    206.92378   -10.917331    6.6600025   -1074.2992   -1067.6392 
-   22150        2.215  0.076457515    1304.6883    215.29251   -10.918892    6.9293567   -1074.5686   -1067.6392 
-   22200         2.22  0.076457547    1296.8284    222.98568   -10.922929    7.1769673   -1074.8162   -1067.6392 
-   22250        2.225  0.076457453    1286.8966    228.09069   -10.938316     7.341276   -1074.9805   -1067.6392 
-   22300         2.23  0.076457432    1283.0205    228.97664   -10.961235     7.369791    -1075.009   -1067.6392 
-   22350        2.235  0.076457491    1270.3982    225.44347   -10.985727     7.256073   -1074.8953   -1067.6392 
-   22400         2.24  0.076457539    1249.8598    219.23739   -11.012893    7.0563256   -1074.6956   -1067.6392 
-   22450        2.245  0.076457476    1240.8541    212.79326   -11.044291    6.8489162   -1074.4881   -1067.6392 
-   22500         2.25  0.076457394    1216.6944    207.29518   -11.068062    6.6719563   -1074.3112   -1067.6392 
-   22550        2.255   0.07645743    1199.1131    202.98585   -11.071495    6.5332571   -1074.1725   -1067.6392 
-   22600         2.26  0.076457488    1212.1478    200.96232   -11.064393    6.4681283   -1074.1074   -1067.6392 
-   22650        2.265  0.076457528    1237.8172    202.93395   -11.064895    6.5315867   -1074.1708   -1067.6392 
-   22700         2.27  0.076457598    1271.2811    209.42782   -11.076273     6.740597   -1074.3798   -1067.6392 
-   22750        2.275  0.076457625      1292.63    218.78195   -11.089805    7.0416668   -1074.6809   -1067.6392 
-   22800         2.28  0.076457646    1294.2671    227.41133   -11.098416      7.31941   -1074.9586   -1067.6392 
-   22850        2.285   0.07645765    1293.2803     231.3383    -11.10365    7.4458026    -1075.085   -1067.6392 
-   22900         2.29  0.076457537    1276.9806     228.2557    -11.10958     7.346587   -1074.9858   -1067.6392 
-   22950        2.295  0.076457429    1247.4583    218.93487   -11.118854    7.0465888   -1074.6858   -1067.6392 
-   23000          2.3   0.07645749    1220.8505    206.99183    -11.13279    6.6621926   -1074.3014   -1067.6392 
-   23050        2.305  0.076457684    1195.6985    196.96159      -11.149    6.3393615   -1073.9786   -1067.6392 
-   23100         2.31  0.076457705    1177.6963    192.24501   -11.168942    6.1875548   -1073.8268   -1067.6392 
-   23150        2.315  0.076457622     1189.909    193.63937   -11.194406    6.2324333   -1073.8717   -1067.6392 
-   23200         2.32  0.076457629    1176.2126    199.45702   -11.222484    6.4196791   -1074.0589   -1067.6392 
-   23250        2.325  0.076457691    1143.0276      207.378   -11.256925    6.6746219   -1074.3139   -1067.6392 
-   23300         2.33  0.076457654    1149.5521    215.51136   -11.297612    6.9364003   -1074.5756   -1067.6392 
-   23350        2.335  0.076457506    1175.2519     222.4968   -11.332657    7.1612322   -1074.8005   -1067.6392 
-   23400         2.34   0.07645745    1206.0616     227.6206   -11.358013    7.3261457   -1074.9654   -1067.6392 
-   23450        2.345  0.076457571    1244.7472    230.22754   -11.372594    7.4100522   -1075.0493   -1067.6392 
-   23500         2.35  0.076457771    1284.7778    229.70862   -11.373027    7.3933501   -1075.0326   -1067.6392 
-   23550        2.355  0.076457864    1311.4158     226.4096   -11.368792    7.2871688   -1074.9264   -1067.6392 
-   23600         2.36  0.076457811    1306.2401    221.71694   -11.376759    7.1361318   -1074.7754   -1067.6392 
-   23650        2.365  0.076457644    1286.7748    217.10502   -11.396699    6.9876935   -1074.6269   -1067.6392 
-   23700         2.37  0.076457559    1285.9692     213.6234   -11.411758    6.8756348   -1074.5149   -1067.6392 
-   23750        2.375  0.076457583    1315.8724    212.16671    -11.41765    6.8287501    -1074.468   -1067.6392 
-   23800         2.38  0.076457631    1339.9814    212.92958    -11.42278    6.8533037   -1074.4925   -1067.6392 
-   23850        2.385  0.076457734    1345.9875    214.96489   -11.430277     6.918812    -1074.558   -1067.6392 
-   23900         2.39  0.076457858    1361.0323    217.03056   -11.439982     6.985297   -1074.6245   -1067.6392 
-   23950        2.395  0.076457821    1349.6621    218.41589   -11.451629    7.0298849   -1074.6691   -1067.6392 
-   24000          2.4  0.076457708    1314.3225    219.11487   -11.463434    7.0523821   -1074.6916   -1067.6392 
-   24050        2.405  0.076457674    1317.1772    219.55885   -11.474327     7.066672   -1074.7059   -1067.6392 
-   24100         2.41  0.076457767     1340.506     220.1472   -11.487319    7.0856086   -1074.7248   -1067.6392 
-   24150        2.415  0.076457818    1335.5812    220.89722   -11.505688    7.1097485    -1074.749   -1067.6392 
-   24200         2.42  0.076457791    1314.6836    221.34153   -11.523839    7.1240489   -1074.7633   -1067.6392 
-   24250        2.425    0.0764578    1318.1131    221.06173   -11.535018    7.1150433   -1074.7543   -1067.6392 
-   24300         2.43  0.076457733    1331.7464    220.35927   -11.543314    7.0924342   -1074.7317   -1067.6392 
-   24350        2.435  0.076457676     1349.095    220.17248   -11.558019    7.0864221   -1074.7257   -1067.6392 
-   24400         2.44  0.076457742    1356.5902    221.03788   -11.578741    7.1142759   -1074.7535   -1067.6392 
-   24450        2.445  0.076457749    1335.6175    222.53673   -11.601255    7.1625175   -1074.8017   -1067.6392 
-   24500         2.45  0.076457723    1333.7469    223.84826   -11.630787    7.2047301    -1074.844   -1067.6392 
-   24550        2.455   0.07645779     1345.535    223.91615   -11.665528    7.2069151   -1074.8461   -1067.6392 
-   24600         2.46  0.076457891    1349.7061    222.16848   -11.700181    7.1506649   -1074.7899   -1067.6392 
-   24650        2.465  0.076457886    1343.7465    219.10866   -11.729696    7.0521824   -1074.6914   -1067.6392 
-   24700         2.47  0.076457762    1339.7649    216.23529   -11.746431    6.9597005   -1074.5989   -1067.6392 
-   24750        2.475  0.076457705     1355.939    215.51975   -11.750957    6.9366704   -1074.5759   -1067.6392 
-   24800         2.48  0.076457776    1356.4139    218.30642   -11.757207    7.0263614   -1074.6656   -1067.6392 
-   24850        2.485  0.076457848    1330.0312    224.05179   -11.772578    7.2112807   -1074.8505   -1067.6392 
-   24900         2.49  0.076457863    1297.5013     230.5494   -11.792498    7.4204112   -1075.0596   -1067.6392 
-   24950        2.495  0.076457868    1290.2485    235.49414   -11.816527    7.5795618   -1075.2188   -1067.6392 
-   25000          2.5  0.076457817    1324.8441    237.34082    -11.84201    7.6389985   -1075.2782   -1067.6392 
-   25050        2.505  0.076457813    1382.8669    235.99886   -11.868053    7.5958063    -1075.235   -1067.6392 
-   25100         2.51  0.076457866    1404.5052    232.75422   -11.897872    7.4913751   -1075.1306   -1067.6392 
-   25150        2.515  0.076457758    1373.5678    229.12093   -11.930189    7.3744349   -1075.0137   -1067.6392 
-   25200         2.52  0.076457631    1340.2368    225.89973   -11.961129    7.2707582     -1074.91   -1067.6392 
-   25250        2.525  0.076457603    1287.6672    223.17935   -11.988402    7.1832006   -1074.8224   -1067.6392 
-   25300         2.53  0.076457707    1215.9369    221.04361   -12.017068    7.1144602   -1074.7537   -1067.6392 
-   25350        2.535  0.076457838    1180.1736    219.67591   -12.055753    7.0704398   -1074.7097   -1067.6392 
-   25400         2.54  0.076457842    1170.0761    218.91437   -12.098288    7.0459289   -1074.6852   -1067.6392 
-   25450        2.545  0.076457763    1167.2929    218.81794   -12.132702    7.0428252   -1074.6821   -1067.6392 
-   25500         2.55  0.076457742    1155.4395    219.83672   -12.154195    7.0756153   -1074.7148   -1067.6392 
-   25550        2.555  0.076457848     1131.146    222.18391   -12.164224    7.1511617   -1074.7904   -1067.6392 
-   25600         2.56  0.076457871    1116.0652    225.47579   -12.165095    7.2571134   -1074.8963   -1067.6392 
-   25650        2.565  0.076457678    1117.8567    229.01451   -12.157967    7.3710097   -1075.0102   -1067.6392 
-   25700         2.57  0.076457577    1115.2103     232.4771   -12.148741    7.4824559   -1075.1217   -1067.6392 
-   25750        2.575   0.07645762    1102.8295    236.02578   -12.149186    7.5966728   -1075.2359   -1067.6392 
-   25800         2.58  0.076457709    1096.6263    239.31704   -12.161384    7.7026045   -1075.3418   -1067.6392 
-   25850        2.585  0.076457771    1099.7531    240.71012   -12.161592     7.747442   -1075.3867   -1067.6392 
-   25900         2.59  0.076457794    1113.7391    239.15473   -12.139363    7.6973807   -1075.3366   -1067.6392 
-   25950        2.595   0.07645781    1147.6615    235.77781   -12.120655    7.5886918   -1075.2279   -1067.6392 
-   26000          2.6  0.076457803    1195.6627     232.4229   -12.122283    7.4807114   -1075.1199   -1067.6392 
-   26050        2.605  0.076457723    1213.8878    230.05021   -12.134196    7.4043447   -1075.0436   -1067.6392 
-   26100         2.61  0.076457662    1191.4257    228.34601    -12.14523    7.3494937   -1074.9887   -1067.6392 
-   26150        2.615  0.076457767    1186.9577    226.17929   -12.149057    7.2797559    -1074.919   -1067.6392 
-   26200         2.62  0.076457849    1226.0678    223.24397   -12.148604    7.1852804   -1074.8245   -1067.6392 
-   26250        2.625  0.076457784    1270.1774    220.78885   -12.161228    7.1062605   -1074.7455   -1067.6392 
-   26300         2.63  0.076457753    1268.5951    220.05927   -12.190785    7.0827783    -1074.722   -1067.6392 
-   26350        2.635  0.076457796    1244.3015    221.38274   -12.221833    7.1253752   -1074.7646   -1067.6392 
-   26400         2.64  0.076457904    1225.8939     224.5378   -12.241241    7.2269233   -1074.8662   -1067.6392 
-   26450        2.645  0.076457928     1204.224    229.04038   -12.247464    7.3718425   -1075.0111   -1067.6392 
-   26500         2.65  0.076457842    1199.5629    234.11351   -12.243703    7.5351249   -1075.1744   -1067.6392 
-   26550        2.655    0.0764578    1235.5048     238.7946   -12.230359    7.6857895    -1075.325   -1067.6392 
-   26600         2.66  0.076457721     1281.541    242.70107   -12.219967    7.8115224   -1075.4508   -1067.6392 
-   26650        2.665    0.0764577    1281.3617    245.64082   -12.229105    7.9061404   -1075.5454   -1067.6392 
-   26700         2.67   0.07645779    1230.3534    246.77381   -12.256827    7.9426067   -1075.5818   -1067.6392 
-   26750        2.675  0.076457839    1175.2288    245.47917   -12.297669    7.9009375   -1075.5402   -1067.6392 
-   26800         2.68  0.076457784    1149.9437    242.07494   -12.342321    7.7913698   -1075.4306   -1067.6392 
-   26850        2.685  0.076457711    1169.6008    237.70339   -12.376334     7.650668   -1075.2899   -1067.6392 
-   26900         2.69  0.076457632    1210.4254      233.714   -12.396735    7.5222663   -1075.1615   -1067.6392 
-   26950        2.695  0.076457617    1244.0163    230.58832   -12.405269    7.4216639   -1075.0609   -1067.6392 
-   27000          2.7  0.076457659    1257.3494    228.32233   -12.406329    7.3487312    -1074.988   -1067.6392 
-   27050        2.705  0.076457668    1242.1629     227.1087    -12.40368    7.3096696   -1074.9489   -1067.6392 
-   27100         2.71  0.076457682    1217.8126    227.49963   -12.404175    7.3222522   -1074.9615   -1067.6392 
-   27150        2.715  0.076457706    1217.8124     229.8195   -12.417454    7.3969191   -1075.0361   -1067.6392 
-   27200         2.72  0.076457701    1219.6581     233.1475   -12.435301    7.5040334   -1075.1433   -1067.6392 
-   27250        2.725  0.076457686    1211.6763     235.8244    -12.43823    7.5901913   -1075.2294   -1067.6392 
-   27300         2.73  0.076457643    1225.8491    236.93145   -12.423077    7.6258227   -1075.2651   -1067.6392 
-   27350        2.735  0.076457549    1261.0199    236.94668   -12.410644    7.6263127   -1075.2655   -1067.6392 
-   27400         2.74  0.076457483    1284.2546    236.98531   -12.421882    7.6275561   -1075.2668   -1067.6392 
-   27450        2.745  0.076457556    1281.5681    237.67885   -12.455724    7.6498782   -1075.2891   -1067.6392 
-   27500         2.75  0.076457685     1256.839    238.55422   -12.493006    7.6780526   -1075.3173   -1067.6392 
-   27550        2.755  0.076457693    1220.0129    238.19759   -12.515867    7.6665742   -1075.3058   -1067.6392 
-   27600         2.76  0.076457632    1193.1779    235.68564   -12.532016    7.5857252    -1075.225   -1067.6392 
-   27650        2.765  0.076457609      1192.09    231.33982   -12.558081    7.4458516   -1075.0851   -1067.6392 
-   27700         2.77  0.076457625    1202.0934     226.4355   -12.590497    7.2880024   -1074.9272   -1067.6392 
-   27750        2.775  0.076457615    1223.3689    222.74878   -12.619082    7.1693425   -1074.8086   -1067.6392 
-   27800         2.78  0.076457614    1236.1154    221.25926   -12.636081    7.1214011   -1074.7606   -1067.6392 
-   27850        2.785  0.076457572    1215.5551    222.18867    -12.64127    7.1513149   -1074.7905   -1067.6392 
-   27900         2.79   0.07645756    1193.3848    226.01602   -12.647063    7.2745009   -1074.9137   -1067.6392 
-   27950        2.795  0.076457569    1199.0777    232.72902   -12.662048    7.4905641   -1075.1298   -1067.6392 
-   28000          2.8  0.076457558    1226.0822     240.9006   -12.684171    7.7535728   -1075.3928   -1067.6392 
-   28050        2.805  0.076457525    1250.6269    248.18701   -12.706245    7.9880915   -1075.6273   -1067.6392 
-   28100         2.81  0.076457523    1248.7874    252.69422   -12.722605    8.1331597   -1075.7724   -1067.6392 
-   28150        2.815   0.07645753    1230.0137    253.95916   -12.737961    8.1738726   -1075.8131   -1067.6392 
-   28200         2.82  0.076457605    1234.0819    252.35766   -12.756693    8.1223272   -1075.7616   -1067.6392 
-   28250        2.825   0.07645771     1254.628     248.5247   -12.774833    7.9989605   -1075.6382   -1067.6392 
-   28300         2.83   0.07645778     1281.309    243.72026   -12.788447    7.8443256   -1075.4836   -1067.6392 
-   28350        2.835  0.076457708    1285.3002     239.8707   -12.802912    7.7204245   -1075.3597   -1067.6392 
-   28400         2.84  0.076457582    1256.9488    238.10994   -12.817628    7.6637532    -1075.303   -1067.6392 
-   28450        2.845  0.076457576    1242.8447    238.02503   -12.821369    7.6610204   -1075.3003   -1067.6392 
-   28500         2.85  0.076457672    1248.8453    238.87258   -12.815092    7.6882993   -1075.3275   -1067.6392 
-   28550        2.855   0.07645771    1281.7135     240.3983   -12.811904    7.7374058   -1075.3766   -1067.6392 
-   28600         2.86   0.07645762     1294.605    242.33371   -12.814653    7.7996987   -1075.4389   -1067.6392 
-   28650        2.865  0.076457529    1252.3957    244.15537   -12.817984    7.8583301   -1075.4976   -1067.6392 
-   28700         2.87  0.076457548    1213.8804    245.30616    -12.82322    7.8953691   -1075.5346   -1067.6392 
-   28750        2.875  0.076457553    1200.6384    245.23015   -12.835086    7.8929227   -1075.5322   -1067.6392 
-   28800         2.88  0.076457552    1189.7135    243.32741   -12.845696    7.8316815   -1075.4709   -1067.6392 
-   28850        2.885  0.076457676    1171.5405    239.66267   -12.847297    7.7137291    -1075.353   -1067.6392 
-   28900         2.89  0.076457794     1182.195    235.25919   -12.851038    7.5719995   -1075.2112   -1067.6392 
-   28950        2.895  0.076457813    1224.8369    230.84518   -12.859984    7.4299314   -1075.0692   -1067.6392 
-   29000          2.9  0.076457656     1269.692     226.8838   -12.858576    7.3024311   -1074.9417   -1067.6392 
-   29050        2.905  0.076457468    1286.8403    225.08705   -12.856504    7.2446013   -1074.8838   -1067.6392 
-   29100         2.91    0.0764575    1271.0526    226.82973   -12.880368    7.3006909   -1074.9399   -1067.6392 
-   29150        2.915   0.07645747    1248.4957    230.86777   -12.929739    7.4306583   -1075.0699   -1067.6392 
-   29200         2.92   0.07645748    1245.8599    234.77185   -12.982866    7.5563142   -1075.1955   -1067.6392 
-   29250        2.925  0.076457588      1257.79    237.40229   -13.022402    7.6409768   -1075.2802   -1067.6392 
-   29300         2.93  0.076457597    1260.7886    239.44496   -13.046942    7.7067219    -1075.346   -1067.6392 
-   29350        2.935   0.07645748    1254.7882    242.29319   -13.065883    7.7983943   -1075.4376   -1067.6392 
-   29400         2.94  0.076457359    1263.4607    246.63741   -13.085623    7.9382166   -1075.5774   -1067.6392 
-   29450        2.945  0.076457332    1289.6554    251.59184   -13.099481    8.0976788   -1075.7369   -1067.6392 
-   29500         2.95  0.076457414    1305.0692    255.25633   -13.098228    8.2156232   -1075.8549   -1067.6392 
-   29550        2.955  0.076457494    1277.7916    256.65211   -13.088762    8.2605473   -1075.8998   -1067.6392 
-   29600         2.96  0.076457446    1192.1394    256.67442   -13.090594    8.2612654   -1075.9005   -1067.6392 
-   29650        2.965  0.076457417     1102.145    257.10406   -13.122356    8.2750937   -1075.9143   -1067.6392 
-   29700         2.97  0.076457454    1062.1511    258.80127   -13.182596    8.3297196    -1075.969   -1067.6392 
-   29750        2.975  0.076457483    1054.3636    261.18603   -13.249025    8.4064751   -1076.0457   -1067.6392 
-   29800         2.98  0.076457498    1047.2927    263.27484   -13.304946    8.4737052   -1076.1129   -1067.6392 
-   29850        2.985  0.076457496    1036.3496     264.2054   -13.347539     8.503656   -1076.1429   -1067.6392 
-   29900         2.99  0.076457524    1049.8211    263.14933   -13.375057    8.4696654   -1076.1089   -1067.6392 
-   29950        2.995  0.076457485    1086.8925    259.64496   -13.389366    8.3568747   -1075.9961   -1067.6392 
-   30000            3  0.076457358    1121.0033     253.8035   -13.399945    8.1688626   -1075.8081   -1067.6392 
-   30050        3.005  0.076457431     1153.305    246.37026   -13.414937     7.929618   -1075.5688   -1067.6392 
-   30100         3.01  0.076457504    1145.6871    238.79622   -13.434682    7.6858415   -1075.3251   -1067.6392 
-   30150        3.015  0.076457434    1115.5285    232.85496   -13.455727    7.4946177   -1075.1338   -1067.6392 
-   30200         3.02  0.076457399    1103.9994     229.6959   -13.474938     7.392941   -1075.0322   -1067.6392 
-   30250        3.025  0.076457501    1101.6296    229.35272   -13.488841    7.3818953   -1075.0211   -1067.6392 
-   30300         3.03  0.076457539    1112.6865    231.35224   -13.495096    7.4462514   -1075.0855   -1067.6392 
-   30350        3.035  0.076457548     1123.796    235.35091   -13.499855    7.5749517   -1075.2142   -1067.6392 
-   30400         3.04  0.076457611    1111.9754    240.67564   -13.509248    7.7463324   -1075.3856   -1067.6392 
-   30450        3.045  0.076457553    1103.8338    246.28636   -13.523249    7.9269177   -1075.5661   -1067.6392 
-   30500         3.05  0.076457568    1119.7372    251.34267   -13.540792     8.089659   -1075.7289   -1067.6392 
-   30550        3.055  0.076457571    1132.1966    255.24219    -13.56046    8.2151678   -1075.8544   -1067.6392 
-   30600         3.06  0.076457421     1124.379    257.49852   -13.581214    8.2877897    -1075.927   -1067.6392 
-   30650        3.065  0.076457351    1122.0717    257.82611   -13.600369    8.2983334   -1075.9376   -1067.6392 
-   30700         3.07  0.076457488    1124.7347    256.51074   -13.616001    8.2559974   -1075.8952   -1067.6392 
-   30750        3.075  0.076457614    1114.8471    254.66368   -13.629361    8.1965481   -1075.8358   -1067.6392 
-   30800         3.08  0.076457581    1094.5902    253.68827     -13.6371    8.1651537   -1075.8044   -1067.6392 
-   30850        3.085  0.076457515     1073.605    254.18179   -13.626926    8.1810381   -1075.8203   -1067.6392 
-   30900         3.09  0.076457524    1059.6001    255.86129   -13.596369    8.2350942   -1075.8743   -1067.6392 
-   30950        3.095    0.0764576    1050.7385    258.54322   -13.569865    8.3214142   -1075.9606   -1067.6392 
-   31000          3.1  0.076457649    1033.7103    262.19251   -13.574242    8.4388695   -1076.0781   -1067.6392 
-   31050        3.105  0.076457659    1023.1274    265.66302   -13.599347    8.5505704   -1076.1898   -1067.6392 
-   31100         3.11  0.076457746    1039.0568    267.03003   -13.620524    8.5945689   -1076.2338   -1067.6392 
-   31150        3.115  0.076457898    1064.7448    265.17792   -13.632089    8.5349571   -1076.1742   -1067.6392 
-   31200         3.12  0.076458052    1085.3299    260.61936   -13.639394    8.3882363   -1076.0275   -1067.6392 
-   31250        3.125  0.076457928    1090.3799     255.5305   -13.653293    8.2244474   -1075.8637   -1067.6392 
-   31300         3.13  0.076457763    1073.4364    252.27482   -13.679887    8.1196609   -1075.7589   -1067.6392 
-   31350        3.135  0.076457843     1055.311    251.62684   -13.710258     8.098805    -1075.738   -1067.6392 
-   31400         3.14   0.07645797    1050.9396    252.63775   -13.731468     8.131342   -1075.7706   -1067.6392 
-   31450        3.145  0.076457995    1046.9287    253.93922   -13.744029    8.1732308   -1075.8125   -1067.6392 
-   31500         3.15  0.076457929    1022.8429    255.08707   -13.767257    8.2101752   -1075.8494   -1067.6392 
-   31550        3.155  0.076457813    1004.9865    255.64995   -13.801963     8.228292   -1075.8675   -1067.6392 
-   31600         3.16  0.076457767    1012.0538     254.8658   -13.829447    8.2030536   -1075.8423   -1067.6392 
-   31650        3.165  0.076457802    1018.5353    252.69011   -13.844282    8.1330274   -1075.7723   -1067.6392 
-   31700         3.17  0.076457799    1017.5009      249.999    -13.85414    8.0464118   -1075.6856   -1067.6392 
-   31750        3.175  0.076457841    1019.8774    248.32876   -13.869648    7.9926539   -1075.6319   -1067.6392 
-   31800         3.18  0.076457886    1027.7011    249.00645   -13.900943     8.014466   -1075.6537   -1067.6392 
-   31850        3.185   0.07645785    1032.5018    251.69035   -13.947711    8.1008491   -1075.7401   -1067.6392 
-   31900         3.19  0.076457837    1045.2307    254.29935   -13.987581    8.1848219   -1075.8241   -1067.6392 
-   31950        3.195  0.076457885    1056.0235     255.3938   -14.000115    8.2200476   -1075.8593   -1067.6392 
-   32000          3.2  0.076457879    1063.1819    256.13783   -14.001498    8.2439948   -1075.8832   -1067.6392 
-   32050        3.205  0.076457704    1063.2852     258.5764   -14.010496    8.3224822   -1075.9617   -1067.6392 
-   32100         3.21  0.076457634    1060.1503    263.31955   -14.023472    8.4751441   -1076.1144   -1067.6392 
-   32150        3.215   0.07645773    1082.1484    268.96215   -14.036792    8.6567557    -1076.296   -1067.6392 
-   32200         3.22  0.076457724     1103.843     273.4235   -14.055183    8.8003475   -1076.4396   -1067.6392 
-   32250        3.225  0.076457625    1120.0414    275.94618   -14.084096    8.8815421   -1076.5208   -1067.6392 
-   32300         3.23  0.076457606    1136.3108    276.73679   -14.116774    8.9069885   -1076.5462   -1067.6392 
-   32350        3.235   0.07645768    1140.5919    275.77159   -14.139186    8.8759228   -1076.5152   -1067.6392 
-   32400         3.24  0.076457802     1142.314    273.10495   -14.154735    8.7900947   -1076.4293   -1067.6392 
-   32450        3.245  0.076457801    1159.6999    269.05809   -14.173996    8.6598435   -1076.2991   -1067.6392 
-   32500         3.25  0.076457663    1174.6995    264.30819   -14.195702    8.5069643   -1076.1462   -1067.6392 
-   32550        3.255   0.07645754    1185.7335    260.56202   -14.220076    8.3863908   -1076.0256   -1067.6392 
-   32600         3.26   0.07645745     1198.982    259.45314   -14.241025    8.3507006   -1075.9899   -1067.6392 
-   32650        3.265  0.076457456    1199.5794    261.37319   -14.253149    8.4124991   -1076.0517   -1067.6392 
-   32700         3.27  0.076457573    1179.3566     265.3589   -14.262294     8.540782     -1076.18   -1067.6392 
-   32750        3.275  0.076457607    1165.0216    269.79834   -14.273699     8.683669   -1076.3229   -1067.6392 
-   32800         3.28  0.076457614    1173.1315    273.40897   -14.289043    8.7998799   -1076.4391   -1067.6392 
-   32850        3.285  0.076457555    1178.2206    274.57793   -14.299588    8.8375039   -1076.4767   -1067.6392 
-   32900         3.29  0.076457497    1160.0236    271.50252   -14.294919    8.7385195   -1076.3778   -1067.6392 
-   32950        3.295  0.076457473    1144.3971      264.301   -14.284674    8.5067327    -1076.146   -1067.6392 
-   33000          3.3  0.076457442    1138.8725    255.31826   -14.284777    8.2176163   -1075.8568   -1067.6392 
-   33050        3.305  0.076457458    1135.3747    247.47369   -14.298209    7.9651327   -1075.6044   -1067.6392 
-   33100         3.31   0.07645749    1148.9774     242.6502   -14.315521     7.809885   -1075.4491   -1067.6392 
-   33150        3.315  0.076457432    1189.6279    241.36912   -14.324008    7.7686525   -1075.4079   -1067.6392 
-   33200         3.32  0.076457424    1218.5788    243.90794   -14.331626    7.8503665   -1075.4896   -1067.6392 
-   33250        3.325  0.076457482    1226.0538    250.03113   -14.352941    8.0474459   -1075.6867   -1067.6392 
-   33300         3.33  0.076457454    1217.2314    257.73002   -14.374194    8.2952407   -1075.9345   -1067.6392 
-   33350        3.335  0.076457399    1179.6803    264.28604   -14.379749    8.5062513   -1076.1455   -1067.6392 
-   33400         3.34  0.076457379    1147.4971    267.79867   -14.373039    8.6193079   -1076.2585   -1067.6392 
-   33450        3.345  0.076457399    1124.9366    267.92167   -14.366464    8.6232668   -1076.2625   -1067.6392 
-   33500         3.35  0.076457444    1092.1841     265.9319   -14.368822    8.5592245   -1076.1985   -1067.6392 
-   33550        3.355  0.076457408    1060.5254    264.14114    -14.37771    8.5015877   -1076.1408   -1067.6392 
-   33600         3.36   0.07645736    1052.8302    265.02822   -14.389997    8.5301389   -1076.1694   -1067.6392 
-   33650        3.365  0.076457327    1071.8382    269.77669   -14.410837    8.6829721   -1076.3222   -1067.6392 
-   33700         3.37  0.076457378    1077.2229    277.22693   -14.442017    8.9227639    -1076.562   -1067.6392 
-   33750        3.375  0.076457477    1071.9501    284.74963   -14.478049    9.1648879   -1076.8041   -1067.6392 
-   33800         3.38  0.076457559     1090.056    289.50132   -14.506085    9.3178246   -1076.9571   -1067.6392 
-   33850        3.385  0.076457575    1101.8505    289.82737   -14.514725     9.328319   -1076.9676   -1067.6392 
-   33900         3.39  0.076457503    1091.3063    286.53466   -14.509436    9.2223404   -1076.8616   -1067.6392 
-   33950        3.395  0.076457435    1087.1463    282.13005   -14.507235    9.0805746   -1076.7198   -1067.6392 
-   34000          3.4  0.076457382    1079.0451    278.26682   -14.510716    8.9562337   -1076.5955   -1067.6392 
-   34050        3.405  0.076457431    1073.4079    274.56089   -14.506574    8.8369554   -1076.4762   -1067.6392 
-   34100         3.41  0.076457549    1080.3626     270.2225   -14.496075    8.6973209   -1076.3366   -1067.6392 
-   34150        3.415  0.076457614    1081.8942    265.22981   -14.489633    8.5366274   -1076.1759   -1067.6392 
-   34200         3.42  0.076457554    1102.3586    260.17866   -14.492136    8.3740522   -1076.0133   -1067.6392 
-   34250        3.425  0.076457464     1141.421    255.94089    -14.50297    8.2376562   -1075.8769   -1067.6392 
-   34300         3.43  0.076457528    1167.5346    253.78734   -14.520502    8.1683424   -1075.8076   -1067.6392 
-   34350        3.435  0.076457597    1181.2246    255.29171   -14.550339    8.2167619    -1075.856   -1067.6392 
-   34400         3.44  0.076457601    1162.4984    260.55233   -14.591365     8.386079   -1076.0253   -1067.6392 
-   34450        3.445  0.076457485    1116.5653    267.61508    -14.63639    8.6133991   -1076.2526   -1067.6392 
-   34500         3.45   0.07645735    1088.0554    273.74226   -14.675649    8.8106072   -1076.4498   -1067.6392 
-   34550        3.455  0.076457477    1088.7296     277.3573   -14.702608    8.9269599   -1076.5662   -1067.6392 
-   34600         3.46  0.076457673    1090.2675    279.19132   -14.732125    8.9859893   -1076.6252   -1067.6392 
-   34650        3.465   0.07645765    1100.9294    280.27784    -14.77937    9.0209599   -1076.6602   -1067.6392 
-   34700         3.47  0.076457569    1122.6353    279.51649   -14.824493    8.9964553   -1076.6357   -1067.6392 
-   34750        3.475  0.076457534    1143.7477    275.73199   -14.844911     8.874648   -1076.5139   -1067.6392 
-   34800         3.48  0.076457556    1165.0387    270.72066   -14.849166    8.7133545   -1076.3526   -1067.6392 
-   34850        3.485  0.076457595    1162.8441    267.90858   -14.858627    8.6228456   -1076.2621   -1067.6392 
-   34900         3.49  0.076457625    1139.7512    268.63619   -14.881699    8.6462643   -1076.2855   -1067.6392 
-   34950        3.495  0.076457625    1112.7165    270.83924   -14.900675    8.7171711   -1076.3564   -1067.6392 
-   35000          3.5  0.076457606    1086.0982    271.68623   -14.896016    8.7444321   -1076.3837   -1067.6392 
-   35050        3.505  0.076457591    1071.7971    270.42576    -14.87744     8.703863   -1076.3431   -1067.6392 
-   35100         3.51  0.076457658    1060.0049    267.97932   -14.863646    8.6251225   -1076.2644   -1067.6392 
-   35150        3.515  0.076457689    1048.4698    265.72769   -14.860477    8.5526519   -1076.1919   -1067.6392 
-   35200         3.52  0.076457634    1056.5787    265.02751   -14.865903     8.530116   -1076.1693   -1067.6392 
-   35250        3.525  0.076457566    1046.9055    266.33972    -14.87323    8.5723504   -1076.2116   -1067.6392 
-   35300         3.53  0.076457569    1013.1592    269.06436   -14.877187    8.6600451   -1076.2993   -1067.6392 
-   35350        3.535  0.076457656     997.2022    272.57564    -14.87974    8.7730585   -1076.4123   -1067.6392 
-   35400         3.54   0.07645767    994.65584    277.00538   -14.890358    8.9156331   -1076.5549   -1067.6392 
-   35450        3.545  0.076457529    1001.1164    282.19926   -14.906943    9.0828022    -1076.722   -1067.6392 
-   35500         3.55  0.076457424    1005.5196    287.07965   -14.918939    9.2398813   -1076.8791   -1067.6392 
-   35550        3.555  0.076457509    997.69944    290.53612   -14.933609    9.3511304   -1076.9904   -1067.6392 
-   35600         3.56  0.076457585    987.73643    291.05935   -14.952689     9.367971   -1077.0072   -1067.6392 
-   35650        3.565  0.076457527    979.49042     287.4359   -14.968978    9.2513476   -1076.8906   -1067.6392 
-   35700         3.57   0.07645746    984.55099    280.23031   -14.982301      9.01943   -1076.6587   -1067.6392 
-   35750        3.575   0.07645748    1007.1391    271.88244   -14.993121    8.7507474     -1076.39   -1067.6392 
-   35800         3.58  0.076457584    1039.0252    265.93314   -15.003434    8.5592646   -1076.1985   -1067.6392 
-   35850        3.585  0.076457694    1068.9559    264.36704   -15.012954    8.5088585   -1076.1481   -1067.6392 
-   35900         3.59  0.076457572    1070.9201    265.93574   -15.011002     8.559348   -1076.1986   -1067.6392 
-   35950        3.595  0.076457429    1036.7314    268.37032   -15.000108     8.637707   -1076.2769   -1067.6392 
-   36000          3.6  0.076457451    992.35033    270.35259   -15.003655    8.7015079   -1076.3407   -1067.6392 
-   36050        3.605  0.076457474     975.3892    271.29311   -15.025665    8.7317792    -1076.371   -1067.6392 
-   36100         3.61  0.076457434    1003.1636    271.41843   -15.049959    8.7358129    -1076.375   -1067.6392 
-   36150        3.615  0.076457412    1027.3457    271.65889   -15.065017    8.7435522   -1076.3828   -1067.6392 
-   36200         3.62  0.076457466    1042.0311    273.28003   -15.081242      8.79573    -1076.435   -1067.6392 
-   36250        3.625  0.076457508    1050.9908    276.54947   -15.107217    8.9009594   -1076.5402   -1067.6392 
-   36300         3.63  0.076457539    1064.6932    280.62712   -15.141343    9.0322016   -1076.6714   -1067.6392 
-   36350        3.635  0.076457488    1085.4466    284.55482   -15.179271    9.1586178   -1076.7979   -1067.6392 
-   36400         3.64   0.07645739    1094.0882     287.6198   -15.211097    9.2572665   -1076.8965   -1067.6392 
-   36450        3.645  0.076457389    1092.1647    289.93627   -15.238113    9.3318239   -1076.9711   -1067.6392 
-   36500         3.65  0.076457492    1082.1176    292.06035   -15.270924    9.4001889   -1077.0394   -1067.6392 
-   36550        3.655   0.07645746    1078.0108    293.66619   -15.302636    9.4518744   -1077.0911   -1067.6392 
-   36600         3.66  0.076457339    1094.3091    293.79253   -15.317422    9.4559406   -1077.0952   -1067.6392 
-   36650        3.665  0.076457274    1100.3857    292.13609    -15.32291    9.4026267   -1077.0419   -1067.6392 
-   36700         3.67    0.0764573    1059.1813    288.62112   -15.334691    9.2894948   -1076.9287   -1067.6392 
-   36750        3.675  0.076457376    1010.0955    283.16513   -15.348493    9.1138894   -1076.7531   -1067.6392 
-   36800         3.68   0.07645743    1004.7965    277.87783   -15.360479    8.9437136   -1076.5829   -1067.6392 
-   36850        3.685  0.076457375    1018.8309    276.50784   -15.379064    8.8996193   -1076.5388   -1067.6392 
-   36900         3.69  0.076457369     1028.961    278.28003   -15.401946    8.9566587   -1076.5959   -1067.6392 
-   36950        3.695  0.076457388    1023.5143    278.85362   -15.418664    8.9751201   -1076.6144   -1067.6392 
-   37000          3.7  0.076457408     1012.265    276.41504   -15.427991    8.8966325   -1076.5359   -1067.6392 
-   37050        3.705  0.076457493    990.96196    271.81651   -15.438424    8.7486254   -1076.3879   -1067.6392 
-   37100         3.71  0.076457562     981.1712    266.91048   -15.456878    8.5907211     -1076.23   -1067.6392 
-   37150        3.715  0.076457539      986.354    263.91762    -15.48189    8.4943933   -1076.1336   -1067.6392 
-   37200         3.72  0.076457423    996.09368    264.87626   -15.509807     8.525248   -1076.1645   -1067.6392 
-   37250        3.725  0.076457402    997.16422    270.68182    -15.53609    8.7121043   -1076.3513   -1067.6392 
-   37300         3.73  0.076457531    991.56754     280.3235   -15.553199    9.0224294   -1076.6617   -1067.6392 
-   37350        3.735  0.076457475      983.899    291.64399   -15.567246    9.3867882    -1077.026   -1067.6392 
-   37400         3.74  0.076457375    957.07127    302.31861   -15.591292    9.7303592   -1077.3696   -1067.6392 
-   37450        3.745  0.076457441     915.9148    310.31227   -15.627635    9.9876414   -1077.6269   -1067.6392 
-   37500         3.75  0.076457477    897.56201    314.34798   -15.671163    10.117534   -1077.7568   -1067.6392 
-   37550        3.755  0.076457431    903.88431    313.87044    -15.71386    10.102164   -1077.7414   -1067.6392 
-   37600         3.76  0.076457491    917.28579    308.82801   -15.749285    9.9398693   -1077.5791   -1067.6392 
-   37650        3.765  0.076457525    942.06017    299.66951   -15.772048    9.6450956   -1077.2843   -1067.6392 
-   37700         3.77  0.076457445    961.28174    287.88151   -15.778198    9.2656899   -1076.9049   -1067.6392 
-   37750        3.775  0.076457477     958.2021    276.39254   -15.772569    8.8959083   -1076.5351   -1067.6392 
-   37800         3.78  0.076457557    948.94806    268.64513   -15.765698    8.6465521   -1076.2858   -1067.6392 
-   37850        3.785  0.076457556    947.78704     266.8871   -15.766401    8.5899684   -1076.2292   -1067.6392 
-   37900         3.79  0.076457558    962.37609    270.88487   -15.776472    8.7186398   -1076.3579   -1067.6392 
-   37950        3.795  0.076457526    991.61874    278.53558   -15.795866    8.9648839   -1076.6041   -1067.6392 
-   38000          3.8  0.076457499     1010.916    287.47978   -15.824326      9.25276    -1076.892   -1067.6392 
-   38050        3.805  0.076457489    993.35135     295.7602   -15.862726    9.5192717   -1077.1585   -1067.6392 
-   38100         3.81  0.076457546    989.74778    301.47541   -15.907632      9.70322   -1077.3425   -1067.6392 
-   38150        3.815   0.07645761     993.3824    303.44671   -15.946558    9.7666679   -1077.4059   -1067.6392 
-   38200         3.82  0.076457588    988.80567    302.40203   -15.977266     9.733044   -1077.3723   -1067.6392 
-   38250        3.825   0.07645753    984.55282    300.11697   -16.011838    9.6594977   -1077.2987   -1067.6392 
-   38300         3.83  0.076457562    983.37008    297.61678   -16.053812    9.5790269   -1077.2183   -1067.6392 
-   38350        3.835  0.076457613    1000.3554    294.80409   -16.085202    9.4884983   -1077.1277   -1067.6392 
-   38400         3.84  0.076457626    1033.4664      291.876   -16.096115    9.3942555   -1077.0335   -1067.6392 
-   38450        3.845  0.076457661    1047.3368    290.07519   -16.110059    9.3362953   -1076.9755   -1067.6392 
-   38500         3.85  0.076457655    1024.7937    289.82293   -16.139554     9.328176   -1076.9674   -1067.6392 
-   38550        3.855  0.076457638    1017.4806     289.8687   -16.161946    9.3296489   -1076.9689   -1067.6392 
-   38600         3.86  0.076457592    1039.5043    289.37833   -16.169892    9.3138662   -1076.9531   -1067.6392 
-   38650        3.865  0.076457557    1063.9366    288.50085   -16.171467    9.2856238   -1076.9249   -1067.6392 
-   38700         3.87  0.076457677     1070.449     287.9452   -16.169902    9.2677398    -1076.907   -1067.6392 
-   38750        3.875  0.076457662     1052.016    288.41298   -16.166026    9.2827956    -1076.922   -1067.6392 
-   38800         3.88  0.076457605    1032.1006    289.76121   -16.162583    9.3261896   -1076.9654   -1067.6392 
-   38850        3.885  0.076457712    1020.3335     291.3617    -16.16773    9.3777023   -1077.0169   -1067.6392 
-   38900         3.89  0.076457683    1015.7433    292.68938   -16.184231    9.4204347   -1077.0597   -1067.6392 
-   38950        3.895  0.076457564    1027.8269    293.63898    -16.21584    9.4509986   -1077.0902   -1067.6392 
-   39000          3.9  0.076457619    1038.6319    293.97207   -16.254979    9.4617194    -1077.101   -1067.6392 
-   39050        3.905  0.076457705    1044.5679      293.885   -16.278531    9.4589168   -1077.0981   -1067.6392 
-   39100         3.91  0.076457709    1046.1788     295.0006    -16.27343    9.4948231   -1077.1341   -1067.6392 
-   39150        3.915  0.076457649    1023.8873    298.98535   -16.251292    9.6230756   -1077.2623   -1067.6392 
-   39200         3.92  0.076457633    1000.8332    305.48222   -16.233015    9.8321825   -1077.4714   -1067.6392 
-   39250        3.925   0.07645756    988.14502    312.10448   -16.230005    10.045325   -1077.6846   -1067.6392 
-   39300         3.93  0.076457575    997.35073    315.81405   -16.238203     10.16472    -1077.804   -1067.6392 
-   39350        3.935  0.076457677    1028.5818    314.19089   -16.240391    10.112478   -1077.7517   -1067.6392 
-   39400         3.94  0.076457714    1045.4201    306.98031    -16.22979    9.8803995   -1077.5196   -1067.6392 
-   39450        3.945  0.076457711    1044.1918    297.96176   -16.221111    9.5901304   -1077.2294   -1067.6392 
-   39500         3.95  0.076457669    1031.5483     292.5692   -16.214559    9.4165666   -1077.0558   -1067.6392 
-   39550        3.955   0.07645756    1025.8724    290.92753   -16.201804    9.3637283    -1077.003   -1067.6392 
-   39600         3.96  0.076457551    1043.0568    290.57097   -16.194891    9.3522522   -1076.9915   -1067.6392 
-   39650        3.965  0.076457568    1064.0457    291.54866   -16.212818    9.3837199   -1077.0229   -1067.6392 
-   39700         3.97  0.076457614    1074.2493    294.08039   -16.259022    9.4652057   -1077.1044   -1067.6392 
-   39750        3.975  0.076457622    1045.9401    296.58886   -16.307783    9.5459427   -1077.1852   -1067.6392 
-   39800         3.98  0.076457589    1003.4409    297.25507   -16.339872    9.5673852   -1077.2066   -1067.6392 
-   39850        3.985  0.076457612    993.64485    295.77116   -16.361298    9.5196243   -1077.1589   -1067.6392 
-   39900         3.99  0.076457712    1006.0484     293.1885   -16.376761    9.4364994   -1077.0757   -1067.6392 
-   39950        3.995  0.076457679    991.57157     290.9198   -16.379302    9.3634795   -1077.0027   -1067.6392 
-   40000            4  0.076457582    964.36543    290.23473   -16.367849    9.3414299   -1076.9807   -1067.6392 
-   40050        4.005  0.076457559    954.79409    292.02726   -16.354715    9.3991239   -1077.0384   -1067.6392 
-   40100         4.01  0.076457588    961.79789    296.03902   -16.354183    9.5282455   -1077.1675   -1067.6392 
-   40150        4.015    0.0764576    986.86742    299.96659   -16.365093    9.6546575   -1077.2939   -1067.6392 
-   40200         4.02  0.076457589    994.14866    300.89633   -16.372591    9.6845819   -1077.3238   -1067.6392 
-   40250        4.025  0.076457645    996.14585    298.37892   -16.367541    9.6035572   -1077.2428   -1067.6392 
-   40300         4.03  0.076457675     1009.035    295.25357   -16.358503    9.5029652   -1077.1422   -1067.6392 
-   40350        4.035  0.076457598    1014.8105    294.51698   -16.354826    9.4792575   -1077.1185   -1067.6392 
-   40400         4.04  0.076457586    1029.6311     295.9285   -16.358567    9.5246883   -1077.1639   -1067.6392 
-   40450        4.045  0.076457599    1038.8165    296.70455    -16.37191    9.5496663   -1077.1889   -1067.6392 
-   40500         4.05  0.076457523    1019.8005    294.96456   -16.392342    9.4936634   -1077.1329   -1067.6392 
-   40550        4.055  0.076457428    1023.4475    291.60684    -16.41267    9.3855926   -1077.0248   -1067.6392 
-   40600         4.06  0.076457444    1057.8107    289.35106   -16.430176    9.3129884   -1076.9522   -1067.6392 
-   40650        4.065  0.076457557    1057.6424    290.01367   -16.442565    9.3343151   -1076.9735   -1067.6392 
-   40700         4.07  0.076457689    1032.0152    293.01599   -16.440441     9.430947   -1077.0702   -1067.6392 
-   40750        4.075  0.076457733    1027.6923    297.33249   -16.429161    9.5698769   -1077.2091   -1067.6392 
-   40800         4.08  0.076457683    1049.2581    302.71656   -16.425908    9.7431675   -1077.3824   -1067.6392 
-   40850        4.085  0.076457676    1062.7046    309.06748   -16.434404    9.9475769   -1077.5868   -1067.6392 
-   40900         4.09  0.076457757    1056.9788     316.0858   -16.451775    10.173467   -1077.8127   -1067.6392 
-   40950        4.095  0.076457774    1073.6105    322.63471   -16.485634    10.384248   -1078.0235   -1067.6392 
-   41000          4.1  0.076457723    1102.1708    326.00311   -16.532097    10.492663   -1078.1319   -1067.6392 
-   41050        4.105  0.076457742    1135.7358    323.78206   -16.572384    10.421177   -1078.0604   -1067.6392 
-   41100         4.11  0.076457839    1150.9624    315.72207   -16.586201     10.16176    -1077.801   -1067.6392 
-   41150        4.115    0.0764579    1133.6801    304.50129   -16.576495    9.8006105   -1077.4398   -1067.6392 
-   41200         4.12  0.076457874    1106.7713    294.55355   -16.562247    9.4804346   -1077.1197   -1067.6392 
-   41250        4.125  0.076457816     1077.861    288.97154   -16.546794    9.3007733     -1076.94   -1067.6392 
-   41300         4.13  0.076457775    1049.8951    288.68305   -16.541043    9.2914881   -1076.9307   -1067.6392 
-   41350        4.135  0.076457789    1040.6446    293.17749   -16.568222    9.4361451   -1077.0754   -1067.6392 
-   41400         4.14  0.076457796    1062.3287    300.13752   -16.620751     9.660159   -1077.2994   -1067.6392 
-   41450        4.145  0.076457888    1076.5853    306.09407   -16.668767    9.8518751   -1077.4911   -1067.6392 
-   41500         4.15  0.076457877    1065.2199    308.61394   -16.698067    9.9329793   -1077.5722   -1067.6392 
-   41550        4.155  0.076457852    1068.7881    308.03917   -16.719828    9.9144797   -1077.5537   -1067.6392 
-   41600         4.16   0.07645779    1068.4578    306.44808   -16.737367    9.8632693   -1077.5025   -1067.6392 
-   41650        4.165  0.076457748    1034.0147    305.80908   -16.739572    9.8427024   -1077.4819   -1067.6392 
-   41700         4.17  0.076457762    999.13334    306.91055   -16.733356    9.8781543   -1077.5174   -1067.6392 
-   41750        4.175  0.076457738     1002.966    308.67217   -16.740815    9.9348535   -1077.5741   -1067.6392 
-   41800         4.18  0.076457662    1026.9401    309.28404    -16.76882    9.9545468   -1077.5938   -1067.6392 
-   41850        4.185  0.076457785    1048.1545    308.26721   -16.803047    9.9218192   -1077.5611   -1067.6392 
-   41900         4.19  0.076457896    1061.9672    306.79451   -16.828056    9.8744195   -1077.5136   -1067.6392 
-   41950        4.195  0.076457788    1063.3452    305.81438   -16.838103    9.8428732   -1077.4821   -1067.6392 
-   42000          4.2  0.076457653    1066.6376    305.00511   -16.838688    9.8168263   -1077.4561   -1067.6392 
-   42050        4.205  0.076457619    1066.8981      303.458   -16.842064    9.7670311   -1077.4063   -1067.6392 
-   42100         4.21  0.076457741     1057.308    300.62005   -16.861587    9.6756897   -1077.3149   -1067.6392 
-   42150        4.215  0.076457798    1034.8812    296.98868   -16.899542    9.5588112    -1077.198   -1067.6392 
-   42200         4.22  0.076457741    1006.9297     294.0721   -16.935797    9.4649389   -1077.1042   -1067.6392 
-   42250        4.225  0.076457708    986.75051     293.0943   -16.947693    9.4334674   -1077.0727   -1067.6392 
-   42300         4.23  0.076457808    969.75426    294.20406   -16.945858    9.4691862   -1077.1084   -1067.6392 
-   42350        4.235  0.076457868    963.74596    296.59463   -16.946926    9.5461283   -1077.1854   -1067.6392 
-   42400         4.24  0.076457778    979.44368    299.96439   -16.956659    9.6545866   -1077.2938   -1067.6392 
-   42450        4.245  0.076457791     984.2135    304.59299   -16.974496    9.8035617   -1077.4428   -1067.6392 
-   42500         4.25  0.076457854    979.70863    310.10222   -16.997517    9.9808808   -1077.6201   -1067.6392 
-   42550        4.255  0.076457845    963.18828    315.17089   -17.018507     10.14402   -1077.7833   -1067.6392 
-   42600         4.26   0.07645772    924.95483    318.99173   -17.029395    10.266996   -1077.9062   -1067.6392 
-   42650        4.265  0.076457639    917.86112    322.34212   -17.035941    10.374831   -1078.0141   -1067.6392 
-   42700         4.27   0.07645774    944.82028    325.38302   -17.047468    10.472705   -1078.1119   -1067.6392 
-   42750        4.275  0.076457938    960.10214    326.61344   -17.067033    10.512307   -1078.1515   -1067.6392 
-   42800         4.28  0.076458022    972.52239    325.00876   -17.091275    10.460659   -1078.0999   -1067.6392 
-   42850        4.285  0.076458002    992.87865    320.17152   -17.108075    10.304969   -1077.9442   -1067.6392 
-   42900         4.29  0.076457841     1006.327    311.59438   -17.103583    10.028907   -1077.6681   -1067.6392 
-   42950        4.295  0.076457788    1002.2455    300.38593   -17.078254    9.6681543   -1077.3074   -1067.6392 
-   43000          4.3  0.076457862    996.17457    290.24794   -17.044976    9.3418551   -1076.9811   -1067.6392 
-   43050        4.305  0.076457877    1000.9547    285.54988    -17.01983    9.1906446   -1076.8299   -1067.6392 
-   43100         4.31  0.076457942    988.65155    288.59122   -17.015533    9.2885325   -1076.9278   -1067.6392 
-   43150        4.315  0.076457999    972.41145    298.32202   -17.033256    9.6017256    -1077.241   -1067.6392 
-   43200         4.32  0.076458028    948.97512    311.09248   -17.065815    10.012753    -1077.652   -1067.6392 
-   43250        4.325  0.076457935    916.82485    322.42515   -17.093329    10.377504   -1078.0167   -1067.6392 
-   43300         4.33  0.076457873    899.77572    329.85568   -17.106846    10.616661   -1078.2559   -1067.6392 
-   43350        4.335  0.076457929    878.86717    333.35452   -17.115682    10.729274   -1078.3685   -1067.6392 
-   43400         4.34  0.076457966    874.70786    333.18911   -17.121427     10.72395   -1078.3632   -1067.6392 
-   43450        4.345  0.076458006    891.26384    329.38375   -17.117357    10.601472   -1078.2407   -1067.6392 
-   43500         4.35  0.076458001    898.35186     322.8122   -17.107186    10.389961   -1078.0292   -1067.6392 
-   43550        4.355  0.076458013    901.74597    315.36342   -17.103127    10.150216   -1077.7894   -1067.6392 
-   43600         4.36  0.076458088    926.67246     308.8075   -17.112922    9.9392091   -1077.5784   -1067.6392 
-   43650        4.365  0.076458104     960.6166    303.94548   -17.140357    9.7827213    -1077.422   -1067.6392 
-   43700         4.37  0.076458063    975.11769    300.59062   -17.177028    9.6747425    -1077.314   -1067.6392 
-   43750        4.375  0.076458054    968.24523    298.47066   -17.207996      9.60651   -1077.2457   -1067.6392 
-   43800         4.38  0.076458041    964.14007    298.09373   -17.232401    9.5943781   -1077.2336   -1067.6392 
-   43850        4.385  0.076457954    965.79688    300.53579   -17.264344    9.6729776   -1077.3122   -1067.6392 
-   43900         4.39  0.076457854    955.96603    305.88479   -17.306956    9.8451395   -1077.4844   -1067.6392 
-   43950        4.395  0.076457896    941.12525    312.31823   -17.341534    10.052205   -1077.6914   -1067.6392 
-   44000          4.4  0.076457859    938.67889     317.5795   -17.360921    10.221543   -1077.8608   -1067.6392 
-   44050        4.405  0.076457719    947.63231    320.31294   -17.381896    10.309521   -1077.9488   -1067.6392 
-   44100         4.41  0.076457755    969.34037    320.05455   -17.418322    10.301204   -1077.9404   -1067.6392 
-   44150        4.415  0.076457877    994.80806    316.92978   -17.455307    10.200631   -1077.8399   -1067.6392 
-   44200         4.42  0.076457883    994.27896    312.50804   -17.485343    10.058314   -1077.6975   -1067.6392 
-   44250        4.425  0.076457773    973.05564    308.95598   -17.522396     9.943988   -1077.5832   -1067.6392 
-   44300         4.43  0.076457724    951.78988    307.21327   -17.563966    9.8878976   -1077.5271   -1067.6392 
-   44350        4.435  0.076457759    928.72012    308.03041   -17.602557    9.9141978   -1077.5534   -1067.6392 
-   44400         4.44  0.076457834    916.44987    311.99524   -17.635148    10.041809    -1077.681   -1067.6392 
-   44450        4.445  0.076457893    928.75804    317.70608   -17.652296    10.225617   -1077.8648   -1067.6392 
-   44500         4.45  0.076457885    943.60516    322.59137   -17.661113    10.382853   -1078.0221   -1067.6392 
-   44550        4.455  0.076457906    945.49994    325.00133   -17.680273     10.46042   -1078.0997   -1067.6392 
-   44600         4.46  0.076457941    952.36178     325.6626   -17.717875    10.481703   -1078.1209   -1067.6392 
-   44650        4.465  0.076457852    940.32266    326.47902   -17.757759    10.507981   -1078.1472   -1067.6392 
-   44700         4.47  0.076457689    897.56364    327.57886   -17.783166     10.54338   -1078.1826   -1067.6392 
-   44750        4.475  0.076457713    857.39373     327.4808   -17.804428    10.540224   -1078.1795   -1067.6392 
-   44800         4.48   0.07645791    851.17923    325.52967   -17.833839    10.477425   -1078.1167   -1067.6392 
-   44850        4.485  0.076458019    869.19875    322.22447   -17.859584    10.371045   -1078.0103   -1067.6392 
-   44900         4.49  0.076457959    892.97974    318.64189   -17.864667    10.255737    -1077.895   -1067.6392 
-   44950        4.495  0.076457921    899.76829    316.57454   -17.858322    10.189197   -1077.8284   -1067.6392 
-   45000          4.5   0.07645794    879.79667    318.12269   -17.875334    10.239026   -1077.8783   -1067.6392 
-   45050        4.505  0.076457864     861.6753    323.54624   -17.930753    10.413587   -1078.0528   -1067.6392 
-   45100         4.51  0.076457773    868.31935    329.69269   -17.990903    10.611415   -1078.2506   -1067.6392 
-   45150        4.515  0.076457818     892.5502    332.57348   -18.015322    10.704136   -1078.3434   -1067.6392 
-   45200         4.52  0.076457979    934.55633    331.51408   -18.006044    10.670038   -1078.3093   -1067.6392 
-   45250        4.525  0.076457934    969.26205    329.02929   -17.994029    10.590063   -1078.2293   -1067.6392 
-   45300         4.53  0.076457821    986.82839    326.98424   -17.994973    10.524241   -1078.1635   -1067.6392 
-   45350        4.535  0.076457878     969.0246    325.50185   -18.001111     10.47653   -1078.1158   -1067.6392 
-   45400         4.54  0.076458012    949.66785    324.76289   -18.004536    10.452746    -1078.092   -1067.6392 
-   45450        4.545  0.076457931    934.25079    325.87047   -18.014727    10.488394   -1078.1276   -1067.6392 
-   45500         4.55  0.076457855    926.68239    328.82491   -18.026773    10.583485   -1078.2227   -1067.6392 
-   45550        4.555  0.076457796    929.74295     331.7329   -18.027681    10.677081   -1078.3163   -1067.6392 
-   45600         4.56  0.076457858     934.2471    332.34645   -18.020161    10.696829   -1078.3361   -1067.6392 
-   45650        4.565  0.076457947    919.70747    330.09857   -18.007458    10.624479   -1078.2637   -1067.6392 
-   45700         4.57  0.076457972    912.95486    326.17283   -17.995078    10.498126   -1078.1374   -1067.6392 
-   45750        4.575  0.076457896    941.11127    321.60716   -17.994665    10.351176   -1077.9904   -1067.6392 
-   45800         4.58  0.076457862    966.79612    317.78513   -18.009696    10.228161   -1077.8674   -1067.6392 
-   45850        4.585  0.076457935    944.28578    315.85752   -18.027571     10.16612   -1077.8053   -1067.6392 
-   45900         4.59  0.076458044    901.04422    316.68004   -18.043848    10.192593   -1077.8318   -1067.6392 
-   45950        4.595  0.076458007    879.51756    320.93625   -18.067698    10.329582   -1077.9688   -1067.6392 
-   46000          4.6  0.076457964    872.83739    327.90148   -18.094801    10.553764    -1078.193   -1067.6392 
-   46050        4.605  0.076457967    876.29409    335.50363   -18.112035    10.798445   -1078.4377   -1067.6392 
-   46100         4.61  0.076457881    897.82101    341.25719   -18.123994    10.983628   -1078.6229   -1067.6392 
-   46150        4.615  0.076457848    917.72011    342.09311   -18.135768    11.010532   -1078.6498   -1067.6392 
-   46200         4.62  0.076457904    935.79066    336.81461   -18.142721     10.84064   -1078.4799   -1067.6392 
-   46250        4.625   0.07645791      958.856    329.24209   -18.153564    10.596912   -1078.2361   -1067.6392 
-   46300         4.63  0.076457941    976.84674    323.74284   -18.177828    10.419914   -1078.0591   -1067.6392 
-   46350        4.635  0.076457974    986.64452    321.53234   -18.208728    10.348768    -1077.988   -1067.6392 
-   46400         4.64  0.076457862     996.7259    323.14828    -18.22492    10.400778     -1078.04   -1067.6392 
-   46450        4.645  0.076457805    1006.0233    328.59085    -18.21408    10.575952   -1078.2152   -1067.6392 
-   46500         4.65  0.076457941    1004.0925    335.85497   -18.186199    10.809753    -1078.449   -1067.6392 
-   46550        4.655  0.076457976    986.50596    341.77518   -18.164044      11.0003   -1078.6395   -1067.6392 
-   46600         4.66  0.076457959    977.94506    343.98758   -18.166618    11.071507   -1078.7107   -1067.6392 
-   46650        4.665   0.07645792    979.65854    341.91053   -18.193889    11.004656   -1078.6439   -1067.6392 
-   46700         4.67   0.07645783     995.8469    337.32643   -18.237006    10.857113   -1078.4963   -1067.6392 
-   46750        4.675  0.076457742    996.88168    332.71719   -18.282271    10.708761    -1078.348   -1067.6392 
-   46800         4.68  0.076457785    982.69373    328.43469   -18.306019    10.570925   -1078.2102   -1067.6392 
-   46850        4.685  0.076457823    978.36015     323.5801   -18.306181    10.414677   -1078.0539   -1067.6392 
-   46900         4.69  0.076457791    962.75325    318.03098     -18.3112    10.236074   -1077.8753   -1067.6392 
-   46950        4.695  0.076457771    943.72644    312.62711   -18.333493    10.062146   -1077.7014   -1067.6392 
-   47000          4.7  0.076457655    933.06364    309.79024   -18.359925    9.9708393   -1077.6101   -1067.6392 
-   47050        4.705  0.076457527    923.63321    312.99794   -18.385002    10.074082   -1077.7133   -1067.6392 
-   47100         4.71  0.076457491    918.61147     323.5351   -18.420653    10.413228   -1078.0525   -1067.6392 
-   47150        4.715  0.076457637    920.24413    338.17027   -18.464512    10.884273   -1078.5235   -1067.6392 
-   47200         4.72  0.076457729    914.26076    351.25395   -18.491106    11.305381   -1078.9446   -1067.6392 
-   47250        4.725   0.07645769    894.45791    358.77754   -18.490423    11.547534   -1079.1868   -1067.6392 
-   47300         4.73  0.076457673    866.24513    359.47999   -18.476062    11.570142   -1079.2094   -1067.6392 
-   47350        4.735  0.076457644    850.87063    353.65236   -18.459228    11.382576   -1079.0218   -1067.6392 
-   47400         4.74   0.07645765    861.60254    342.84162   -18.444647    11.034624   -1078.6739   -1067.6392 
-   47450        4.745  0.076457629    868.52502     329.8691   -18.432312    10.617093   -1078.2563   -1067.6392 
-   47500         4.75  0.076457475    874.96863    318.16288   -18.423034    10.240319   -1077.8795   -1067.6392 
-   47550        4.755  0.076457461    893.70831    310.61468   -18.425459    9.9973745   -1077.6366   -1067.6392 
-   47600         4.76  0.076457507    898.58686    308.29041   -18.437291    9.9225663   -1077.5618   -1067.6392 
-   47650        4.765  0.076457495    906.98902    310.84197   -18.447354     10.00469   -1077.6439   -1067.6392 
-   47700         4.77  0.076457476    917.08363    317.51731   -18.453233    10.219541   -1077.8588   -1067.6392 
-   47750        4.775   0.07645741    913.18684    326.63525   -18.458615    10.513009   -1078.1522   -1067.6392 
-   47800         4.78  0.076457341    914.30453    335.22798   -18.466228    10.789573   -1078.4288   -1067.6392 
-   47850        4.785  0.076457324    930.54553    340.64884   -18.477564    10.964047   -1078.6033   -1067.6392 
-   47900         4.79  0.076457362    944.82928     342.0923   -18.497904    11.010506   -1078.6497   -1067.6392 
-   47950        4.795  0.076457403    948.97835     339.9758   -18.525445    10.942385   -1078.5816   -1067.6392 
-   48000          4.8  0.076457478    949.55048    335.14347   -18.544304    10.786853   -1078.4261   -1067.6392 
-   48050        4.805  0.076457492    934.49484     329.4616   -18.547259    10.603977   -1078.2432   -1067.6392 
-   48100         4.81  0.076457483     906.2488    325.50663   -18.537762    10.476683   -1078.1159   -1067.6392 
-   48150        4.815  0.076457537    907.61196    324.83016   -18.527959    10.454911   -1078.0941   -1067.6392 
-   48200         4.82  0.076457521    928.41301    327.05163   -18.532299    10.526411   -1078.1656   -1067.6392 
-   48250        4.825  0.076457453    941.11541     331.5379   -18.558254    10.670805     -1078.31   -1067.6392 
-   48300         4.83   0.07645744    943.62955    337.63093   -18.594136    10.866914   -1078.5061   -1067.6392 
-   48350        4.835  0.076457431    950.73848     343.5387    -18.62029     11.05706   -1078.6963   -1067.6392 
-   48400         4.84  0.076457508    977.05827    347.46226   -18.634634    11.183342   -1078.8226   -1067.6392 
-   48450        4.845  0.076457572    985.51176    349.38288   -18.652405    11.245159   -1078.8844   -1067.6392 
-   48500         4.85    0.0764575    966.51991    350.00883   -18.680976    11.265306   -1078.9045   -1067.6392 
-   48550        4.855  0.076457449    952.81522    348.84984   -18.705088    11.228003   -1078.8672   -1067.6392 
-   48600         4.86   0.07645757     956.4504    345.07299   -18.706134    11.106442   -1078.7457   -1067.6392 
-   48650        4.865  0.076457648    962.27213     339.6091   -18.687227    10.930583   -1078.5698   -1067.6392 
-   48700         4.87  0.076457531    951.28586    335.48047   -18.675207    10.797699   -1078.4369   -1067.6392 
-   48750        4.875  0.076457622    939.27346    335.37698   -18.691822    10.794368   -1078.4336   -1067.6392 
-   48800         4.88   0.07645763    929.93644    338.62392   -18.723472    10.898874   -1078.5381   -1067.6392 
-   48850        4.885   0.07645746     927.0018    341.61788   -18.739309    10.995236   -1078.6345   -1067.6392 
-   48900         4.89  0.076457454     933.2133    341.45716   -18.734537    10.990064   -1078.6293   -1067.6392 
-   48950        4.895  0.076457525    927.17347    338.03446   -18.732333    10.879901   -1078.5191   -1067.6392 
-   49000          4.9  0.076457565    934.00454    333.29208   -18.749493    10.727264   -1078.3665   -1067.6392 
-   49050        4.905  0.076457546    946.42674    329.88244   -18.783172    10.617522   -1078.2568   -1067.6392 
-   49100         4.91  0.076457456    953.85036    329.62056   -18.816988    10.609094   -1078.2483   -1067.6392 
-   49150        4.915  0.076457497    981.62511    332.41677   -18.829947    10.699092   -1078.3383   -1067.6392 
-   49200         4.92  0.076457502     1010.935    336.90702   -18.819016    10.843614   -1078.4828   -1067.6392 
-   49250        4.925  0.076457418    1025.5157    341.57069   -18.807495    10.993718   -1078.6329   -1067.6392 
-   49300         4.93  0.076457502    1027.8193    344.89678   -18.811783    11.100771     -1078.74   -1067.6392 
-   49350        4.935  0.076457543     1020.505    345.48293   -18.816811    11.119636   -1078.7589   -1067.6392 
-   49400         4.94  0.076457478    1016.2039    342.92093   -18.803277    11.037176   -1078.6764   -1067.6392 
-   49450        4.945   0.07645749    1018.2955    337.76884   -18.778837    10.871352   -1078.5106   -1067.6392 
-   49500         4.95   0.07645759    1012.1553    330.63853   -18.761954    10.641858   -1078.2811   -1067.6392 
-   49550        4.955  0.076457651     985.5222    322.69351   -18.765732    10.386141   -1078.0254   -1067.6392 
-   49600         4.96  0.076457607    966.22788    316.25074   -18.798665    10.178775    -1077.818   -1067.6392 
-   49650        4.965  0.076457494    961.04675    313.18195   -18.839015    10.080004   -1077.7192   -1067.6392 
-   49700         4.97  0.076457431    960.65868     314.4735   -18.863274    10.121574   -1077.7608   -1067.6392 
-   49750        4.975  0.076457515    966.54445    320.68235   -18.880959     10.32141   -1077.9606   -1067.6392 
-   49800         4.98  0.076457498    965.47876    331.30789    -18.90627    10.663401   -1078.3026   -1067.6392 
-   49850        4.985  0.076457382    964.05595    343.93887   -18.938996    11.069939   -1078.7092   -1067.6392 
-   49900         4.99  0.076457357    944.93024    354.89734   -18.970612    11.422646   -1079.0619   -1067.6392 
-   49950        4.995  0.076457532    918.77322    361.48317   -18.987516    11.634616   -1079.2739   -1067.6392 
-   50000            5   0.07645762    900.51128    363.08297   -18.994661    11.686107   -1079.3253   -1067.6392 
-Loop time of 52.5523 on 4 procs for 50000 steps with 250 atoms
-
-Performance: 8.220 ns/day, 2.920 hours/ns, 951.434 timesteps/s
-94.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 10.242     | 10.478     | 10.799     |   6.3 | 19.94
-Neigh   | 0.10368    | 0.10776    | 0.11329    |   1.1 |  0.21
-Comm    | 2.4492     | 2.7097     | 2.8852     |  11.0 |  5.16
-Output  | 5.5737     | 5.9107     | 6.2742     |  11.8 | 11.25
-Modify  | 32.833     | 33.256     | 33.661     |   5.2 | 63.28
-Other   |            | 0.09063    |            |       |  0.17
-
-Nlocal:    62.5 ave 66 max 57 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-Nghost:    772 ave 785 max 755 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    1931 ave 2025 max 1751 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-FullNghs:  3862 ave 4082 max 3518 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-
-Total # of neighbors = 15448
-Ave neighs/atom = 61.792
-Neighbor list builds = 614
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:52
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
new file mode 100644
index 0000000000..f02c43e28c
--- /dev/null
+++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
@@ -0,0 +1,1117 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# bcc iron in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.00074935 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		50000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
+       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
+      50        0.005  0.076456974    9316.7659    96.663685  -0.86504718    3.1111957   -1070.7504   -1067.6392 
+     100         0.01  0.076456983    9488.3743    86.965803  -0.88035771    2.7990619   -1070.4383   -1067.6392 
+     150        0.015  0.076456973    9589.0566    72.421197   -0.8996913    2.3309324   -1069.9702   -1067.6392 
+     200         0.02  0.076456944    9415.3095    55.633188    -0.921682    1.7905973   -1069.4298   -1067.6392 
+     250        0.025  0.076456953    8878.9394    39.802206  -0.94649004    1.2810649   -1068.9203   -1067.6392 
+     300         0.03  0.076457027    8203.3388    27.882295  -0.97253854    0.8974133   -1068.5366   -1067.6392 
+     350        0.035  0.076457103     7720.309    21.776538  -0.99708692   0.70089477   -1068.3401   -1067.6392 
+     400         0.04  0.076457117    7531.0683    21.857102   -1.0190244   0.70348778   -1068.3427   -1067.6392 
+     450        0.045  0.076457072    7479.8073    26.959407   -1.0389343   0.86770942   -1068.5069   -1067.6392 
+     500         0.05  0.076457001    7461.6683     34.92521   -1.0582008     1.124095   -1068.7633   -1067.6392 
+     550        0.055  0.076456962    7396.1112    43.405912   -1.0785156     1.397053   -1069.0363   -1067.6392 
+     600         0.06  0.076456997     7121.894    50.544844    -1.102048     1.626825   -1069.2661   -1067.6392 
+     650        0.065  0.076457079    6683.4805    55.261218   -1.1296588    1.7786252   -1069.4179   -1067.6392 
+     700         0.07  0.076457136    6313.6896     57.25083   -1.1595102    1.8426624   -1069.4819   -1067.6392 
+     750        0.075  0.076457132    6199.0363    56.934336   -1.1893875    1.8324758   -1069.4717   -1067.6392 
+     800         0.08  0.076457116     6265.997    55.266343   -1.2181223    1.7787901    -1069.418   -1067.6392 
+     850        0.085  0.076457116    6326.5886    53.376453   -1.2443326    1.7179626   -1069.3572   -1067.6392 
+     900         0.09  0.076457121    6336.1261    52.279557   -1.2676425    1.6826581   -1069.3219   -1067.6392 
+     950        0.095  0.076457122    6288.4204    52.667743   -1.2902335    1.6951522   -1069.3344   -1067.6392 
+    1000          0.1  0.076457135    6122.1622    54.684094    -1.314147      1.76005   -1069.3993   -1067.6392 
+    1050        0.105  0.076457155    5830.2219    57.880399   -1.3392396    1.8629256   -1069.5022   -1067.6392 
+    1100         0.11  0.076457162    5477.4214    61.505616   -1.3662331     1.979606   -1069.6188   -1067.6392 
+    1150        0.115  0.076457195    5194.1423    64.810972   -1.3984474    2.0859914   -1069.7252   -1067.6392 
+    1200         0.12  0.076457219    5096.2484    67.147472    -1.438326    2.1611935   -1069.8004   -1067.6392 
+    1250        0.125  0.076457214    5180.7444    67.957533   -1.4822383    2.1872659   -1069.8265   -1067.6392 
+    1300         0.13  0.076457208    5332.4483     66.96652   -1.5226303    2.1553694   -1069.7946   -1067.6392 
+    1350        0.135  0.076457225    5441.1287    64.471602   -1.5553539    2.0750686   -1069.7143   -1067.6392 
+    1400         0.14  0.076457244    5466.8622    61.292592   -1.5804721    1.9727496    -1069.612   -1067.6392 
+    1450        0.145   0.07645724     5403.309    58.518161   -1.6006864    1.8834524   -1069.5227   -1067.6392 
+    1500         0.15  0.076457224    5275.2171      57.1713   -1.6196756    1.8401027   -1069.4793   -1067.6392 
+    1550        0.155  0.076457217    5122.7481    57.878063   -1.6407322    1.8628504   -1069.5021   -1067.6392 
+    1600         0.16  0.076457217    4968.5049    60.639452   -1.6657935    1.9517278    -1069.591   -1067.6392 
+    1650        0.165  0.076457208    4850.1861    64.668839    -1.690847    2.0814168   -1069.7206   -1067.6392 
+    1700         0.17  0.076457217    4809.0194    68.693586   -1.7087416    2.2109564   -1069.8502   -1067.6392 
+    1750        0.175  0.076457274    4835.8611    71.611033   -1.7188587    2.3048567   -1069.9441   -1067.6392 
+    1800         0.18  0.076457318    4929.7428    72.815077   -1.7280248    2.3436098   -1069.9828   -1067.6392 
+    1850        0.185  0.076457279    5036.6365    72.102335   -1.7426092    2.3206696   -1069.9599   -1067.6392 
+    1900         0.19  0.076457222    5116.2436    69.579977   -1.7638235    2.2394856   -1069.8787   -1067.6392 
+    1950        0.195  0.076457228    5207.2334    65.715745   -1.7895824    2.1151122   -1069.7543   -1067.6392 
+    2000          0.2  0.076457288    5216.0413    61.340972   -1.8174915    1.9743068   -1069.6135   -1067.6392 
+    2050        0.205  0.076457267    5023.1601    57.468628   -1.8456914    1.8496724   -1069.4889   -1067.6392 
+    2100         0.21  0.076457198    4748.7818    55.033266   -1.8742291    1.7712884   -1069.4105   -1067.6392 
+    2150        0.215  0.076457199    4558.1302    54.573806   -1.9035225    1.7565003   -1069.3957   -1067.6392 
+    2200         0.22  0.076457185    4483.1644    56.074241   -1.9322669     1.804793    -1069.444   -1067.6392 
+    2250        0.225  0.076457114    4430.1583      59.0552   -1.9577399    1.9007374     -1069.54   -1067.6392 
+    2300         0.23  0.076457092    4353.7973    62.874849   -1.9801275    2.0236758   -1069.6629   -1067.6392 
+    2350        0.235  0.076457145    4303.5275    66.892738   -2.0022129    2.1529947   -1069.7922   -1067.6392 
+    2400         0.24  0.076457171    4258.6889    70.426826   -2.0233072    2.2667421    -1069.906   -1067.6392 
+    2450        0.245  0.076457169    4178.5775    72.910422   -2.0405304    2.3466785   -1069.9859   -1067.6392 
+    2500         0.25   0.07645717     4114.786    74.106367   -2.0531755    2.3851709   -1070.0244   -1067.6392 
+    2550        0.255  0.076457136    4067.5017    74.169349   -2.0634674    2.3871981   -1070.0264   -1067.6392 
+    2600         0.26  0.076457099    4045.3324    73.586199   -2.0755814    2.3684289   -1070.0077   -1067.6392 
+    2650        0.265  0.076457099     4137.898    72.914235   -2.0913646    2.3468012    -1069.986   -1067.6392 
+    2700         0.27  0.076457106     4332.063    72.583192   -2.1091075    2.3361464   -1069.9754   -1067.6392 
+    2750        0.275   0.07645709    4465.1953    72.814559    -2.125099    2.3435931   -1069.9828   -1067.6392 
+    2800         0.28  0.076457051    4516.5192    73.652154   -2.1371914    2.3705517   -1070.0098   -1067.6392 
+    2850        0.285  0.076457019    4555.5962    75.060211   -2.1489378    2.4158711   -1070.0551   -1067.6392 
+    2900         0.29  0.076457069    4544.2734    76.844795   -2.1667679    2.4733094   -1070.1125   -1067.6392 
+    2950        0.295  0.076457172    4460.2109     78.48171   -2.1924421    2.5259948   -1070.1652   -1067.6392 
+    3000          0.3  0.076457219    4323.2746     79.20682   -2.2209955     2.549333   -1070.1886   -1067.6392 
+    3050        0.305  0.076457213     4155.688    78.543529   -2.2505299    2.5279844   -1070.1672   -1067.6392 
+    3100         0.31  0.076457203    3969.6188    76.554785   -2.2858382    2.4639752   -1070.1032   -1067.6392 
+    3150        0.315  0.076457187     3761.432    73.396149   -2.3245055     2.362312   -1070.0015   -1067.6392 
+    3200         0.32  0.076457142    3602.8035    69.313196   -2.3577056     2.230899   -1069.8701   -1067.6392 
+    3250        0.325  0.076457116     3505.707    65.032482   -2.3836874    2.0931209   -1069.7324   -1067.6392 
+    3300         0.33   0.07645716    3424.8795    61.551539   -2.4057167    1.9810841   -1069.6203   -1067.6392 
+    3350        0.335  0.076457236    3335.9672    59.709703   -2.4251844    1.9218031    -1069.561   -1067.6392 
+    3400         0.34  0.076457298    3238.0186    60.026953   -2.4425501    1.9320141   -1069.5712   -1067.6392 
+    3450        0.345  0.076457297    3185.0674    62.613739   -2.4593531    2.0152718   -1069.6545   -1067.6392 
+    3500         0.35   0.07645723    3197.4087    67.011871   -2.4756907    2.1568291   -1069.7961   -1067.6392 
+    3550        0.355  0.076457177    3216.1428    72.316209   -2.4911379    2.3275533   -1069.9668   -1067.6392 
+    3600         0.36  0.076457165    3241.0326    77.550071   -2.5083858    2.4960092   -1070.1352   -1067.6392 
+    3650        0.365  0.076457168    3309.6874    81.877688   -2.5306273    2.6352969   -1070.2745   -1067.6392 
+    3700         0.37   0.07645718     3350.748    84.764646   -2.5595247    2.7282159   -1070.3674   -1067.6392 
+    3750        0.375   0.07645721     3368.085    86.031781   -2.5938559    2.7689996   -1070.4082   -1067.6392 
+    3800         0.38  0.076457208    3425.3173    85.733048   -2.6266899    2.7593847   -1070.3986   -1067.6392 
+    3850        0.385  0.076457165    3420.4429    84.240647   -2.6514805    2.7113506   -1070.3506   -1067.6392 
+    3900         0.39  0.076457146    3323.0403    82.320886   -2.6700966    2.6495616   -1070.2888   -1067.6392 
+    3950        0.395  0.076457179    3273.2625    80.780607   -2.6892405    2.5999865   -1070.2392   -1067.6392 
+    4000          0.4  0.076457229    3313.2671     79.92769    -2.709641    2.5725347   -1070.2118   -1067.6392 
+    4050        0.405  0.076457272    3381.1117    79.663389   -2.7291493     2.564028   -1070.2033   -1067.6392 
+    4100         0.41   0.07645731    3373.3005    79.895158   -2.7514856    2.5714877   -1070.2107   -1067.6392 
+    4150        0.415  0.076457296    3279.6989    80.402828   -2.7788004    2.5878274   -1070.2271   -1067.6392 
+    4200         0.42  0.076457251    3197.0478    80.770336   -2.8064773     2.599656   -1070.2389   -1067.6392 
+    4250        0.425  0.076457243    3160.9065    80.756747   -2.8307967    2.5992186   -1070.2385   -1067.6392 
+    4300         0.43  0.076457282    3173.9599    80.446488    -2.852192    2.5892326   -1070.2285   -1067.6392 
+    4350        0.435  0.076457289    3185.8003    80.110494   -2.8726607    2.5784184   -1070.2177   -1067.6392 
+    4400         0.44  0.076457262    3166.3054    80.045036   -2.8936787    2.5763116   -1070.2155   -1067.6392 
+    4450        0.445  0.076457226    3177.4332    80.500194   -2.9171408    2.5909612   -1070.2302   -1067.6392 
+    4500         0.45  0.076457174    3238.8362    81.573722   -2.9447352    2.6255135   -1070.2647   -1067.6392 
+    4550        0.455   0.07645714    3277.7104    83.104228    -2.975052    2.6747741    -1070.314   -1067.6392 
+    4600         0.46  0.076457157    3224.8571    84.845474   -3.0065552    2.7308174     -1070.37   -1067.6392 
+    4650        0.465  0.076457215    3112.9952    86.608217     -3.03972    2.7875527   -1070.4268   -1067.6392 
+    4700         0.47  0.076457254     3001.141     88.18732    -3.074928    2.8383773   -1070.4776   -1067.6392 
+    4750        0.475  0.076457235    2904.0735    89.204263   -3.1082127    2.8711084   -1070.5103   -1067.6392 
+    4800         0.48  0.076457195    2832.0276     89.24571    -3.134302    2.8724424   -1070.5117   -1067.6392 
+    4850        0.485  0.076457172    2833.7453    88.206351   -3.1541802    2.8389899   -1070.4782   -1067.6392 
+    4900         0.49  0.076457184     2941.993    86.310712   -3.1725372    2.7779773   -1070.4172   -1067.6392 
+    4950        0.495  0.076457228    3082.4825    84.029047   -3.1931038    2.7045401   -1070.3438   -1067.6392 
+    5000          0.5   0.07645727    3155.7096     81.99875   -3.2175967    2.6391934   -1070.2784   -1067.6392 
+    5050        0.505  0.076457297    3162.1875     80.72053   -3.2420202    2.5980529   -1070.2373   -1067.6392 
+    5100         0.51  0.076457279    3133.3889    80.483768   -3.2606472    2.5904325   -1070.2297   -1067.6392 
+    5150        0.515  0.076457223    3144.6361    81.566513   -3.2759117    2.6252815   -1070.2645   -1067.6392 
+    5200         0.52  0.076457166    3156.8183    84.062018   -3.2944729    2.7056013   -1070.3448   -1067.6392 
+    5250        0.525  0.076457128    3059.9886    87.694328   -3.3209415      2.82251   -1070.4617   -1067.6392 
+    5300         0.53  0.076457126    2891.6506    91.782947   -3.3547324    2.9541054   -1070.5933   -1067.6392 
+    5350        0.535  0.076457151    2751.9452    95.417928   -3.3914125    3.0711001   -1070.7103   -1067.6392 
+    5400         0.54   0.07645725    2681.0266    97.845096    -3.427665    3.1492204   -1070.7885   -1067.6392 
+    5450        0.545  0.076457325    2657.0872    98.736021   -3.4632111    3.1778955   -1070.8171   -1067.6392 
+    5500         0.55  0.076457263    2653.1919    98.075728   -3.4957627    3.1566434   -1070.7959   -1067.6392 
+    5550        0.555  0.076457185    2644.2052    96.114965   -3.5208827    3.0935347   -1070.7328   -1067.6392 
+    5600         0.56  0.076457195    2622.4173     93.52581   -3.5389264    3.0102008   -1070.6494   -1067.6392 
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+   44750        4.475  0.076456688    910.70606     318.9204   -17.609049    10.264701   -1077.9039   -1067.6392 
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+   44950        4.495  0.076456564     912.1438    318.94548   -17.639597    10.265508   -1077.9047   -1067.6392 
+   45000          4.5  0.076456621    904.16689     319.6676   -17.650569     10.28875    -1077.928   -1067.6392 
+   45050        4.505  0.076456591    906.29138    321.41748   -17.664978    10.345071   -1077.9843   -1067.6392 
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+   45450        4.545  0.076456648    947.25396    298.78614   -17.865782    9.6166638   -1077.2559   -1067.6392 
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+   46050        4.605  0.076456596    962.59058     317.8452   -18.203481    10.230095   -1077.8693   -1067.6392 
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+   46600         4.66  0.076456571    917.15783      358.255    -18.33944    11.530715   -1079.1699   -1067.6392 
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+   46700         4.67   0.07645664    926.29271    351.32545   -18.410415    11.307682   -1078.9469   -1067.6392 
+   46750        4.675  0.076456722    955.90982    343.62423   -18.443075    11.059813    -1078.699   -1067.6392 
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+   46900         4.69   0.07645658    969.48482    315.29249   -18.530555    10.147933   -1077.7872   -1067.6392 
+   46950        4.695  0.076456538    970.41435    309.50703   -18.552649    9.9617239    -1077.601   -1067.6392 
+   47000          4.7  0.076456607     973.5826    307.27705   -18.562429    9.8899503   -1077.5292   -1067.6392 
+   47050        4.705  0.076456741    971.31274    309.44374   -18.561975    9.9596868   -1077.5989   -1067.6392 
+   47100         4.71  0.076456567    974.56171    315.87966   -18.571858    10.166832   -1077.8061   -1067.6392 
+   47150        4.715  0.076456487      989.886     324.3948    -18.59552    10.440899   -1078.0801   -1067.6392 
+   47200         4.72  0.076456752    991.34022    333.02825   -18.624859    10.718773    -1078.358   -1067.6392 
+   47250        4.725  0.076456811    982.33055    341.27988   -18.652892    10.984358   -1078.6236   -1067.6392 
+   47300         4.73  0.076456654    969.07699    348.54206   -18.671538    11.218097   -1078.8573   -1067.6392 
+   47350        4.735  0.076456603    950.49208    353.80509   -18.681778    11.387491   -1079.0267   -1067.6392 
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+   47500         4.75  0.076456846    910.29391    354.25323   -18.733572    11.401915   -1079.0411   -1067.6392 
+   47550        4.755  0.076456842    911.79249    348.56319   -18.768858    11.218777    -1078.858   -1067.6392 
+   47600         4.76  0.076456764    896.25715    341.13087   -18.817172    10.979562   -1078.6188   -1067.6392 
+   47650        4.765  0.076456752    893.56376    333.65355   -18.869281    10.738898   -1078.3781   -1067.6392 
+   47700         4.77  0.076456851    923.22366    328.05385   -18.908457    10.558668   -1078.1979   -1067.6392 
+   47750        4.775  0.076456872    942.84866    326.28411   -18.929889    10.501707   -1078.1409   -1067.6392 
+   47800         4.78  0.076456844    930.32583    328.44034   -18.932985    10.571107   -1078.2103   -1067.6392 
+   47850        4.785  0.076456902    912.36756    332.89004   -18.922464    10.714324   -1078.3536   -1067.6392 
+   47900         4.79  0.076456964    916.62133    338.11673   -18.919206    10.882549   -1078.5218   -1067.6392 
+   47950        4.795  0.076457014    930.75246    342.30195   -18.922007    11.017254   -1078.6565   -1067.6392 
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+   48150        4.815  0.076456898    920.11331    334.61456   -18.839033    10.769829   -1078.4091   -1067.6392 
+   48200         4.82  0.076456871    907.83719    330.10701   -18.832157     10.62475    -1078.264   -1067.6392 
+   48250        4.825  0.076456918    912.20647    327.58291   -18.826744     10.54351   -1078.1827   -1067.6392 
+   48300         4.83   0.07645699    932.39917    329.24117   -18.830768    10.596882   -1078.2361   -1067.6392 
+   48350        4.835   0.07645701     945.1163     335.0398   -18.840255    10.783516   -1078.4227   -1067.6392 
+   48400         4.84  0.076456836    950.22061    342.35702   -18.841461    11.019026   -1078.6583   -1067.6392 
+   48450        4.845    0.0764567    952.16965    348.50659   -18.834984    11.216955   -1078.8562   -1067.6392 
+   48500         4.85  0.076456712    955.36854    352.21576   -18.825983    11.336338   -1078.9756   -1067.6392 
+   48550        4.855  0.076456801    959.48836    353.76389   -18.820533    11.386165   -1079.0254   -1067.6392 
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+   48700         4.87  0.076456877    987.44079    349.70581   -18.807017    11.255553   -1078.8948   -1067.6392 
+   48750        4.875  0.076456856    980.80712    344.37973   -18.808379    11.084129   -1078.7234   -1067.6392 
+   48800         4.88  0.076456847    965.79638    337.63651    -18.81979    10.867093   -1078.5063   -1067.6392 
+   48850        4.885  0.076457001    966.05115     330.7499   -18.830692    10.645442   -1078.2847   -1067.6392 
+   48900         4.89  0.076457069    965.02834    325.77373   -18.849924     10.48528   -1078.1245   -1067.6392 
+   48950        4.895  0.076456805    951.50135    324.61657   -18.890071    10.448036   -1078.0873   -1067.6392 
+   49000          4.9  0.076456678    947.91103    327.27966   -18.934537     10.53375    -1078.173   -1067.6392 
+   49050        4.905  0.076456661    958.11234    332.39046   -18.962498    10.698245   -1078.3375   -1067.6392 
+   49100         4.91  0.076456829    970.05161    338.47836   -18.976168    10.894189   -1078.5334   -1067.6392 
+   49150        4.915   0.07645699    968.15446    343.93729    -18.98603    11.069889   -1078.7091   -1067.6392 
+   49200         4.92  0.076456985    960.59968    346.43043   -18.994109    11.150132   -1078.7894   -1067.6392 
+   49250        4.925  0.076456928    945.53084     343.0733   -18.986613    11.042081   -1078.6813   -1067.6392 
+   49300         4.93  0.076456888    920.51419    333.13647   -18.959986    10.722256   -1078.3615   -1067.6392 
+   49350        4.935  0.076456851    907.35436    320.38291   -18.938752    10.311773    -1077.951   -1067.6392 
+   49400         4.94   0.07645685    893.81547    310.99739   -18.938412    10.009692   -1077.6489   -1067.6392 
+   49450        4.945  0.076456896    870.23823    309.67527    -18.95594    9.9671388   -1077.6064   -1067.6392 
+   49500         4.95  0.076456955    872.77052    317.13999   -18.978605    10.207397   -1077.8466   -1067.6392 
+   49550        4.955  0.076456967    894.83445    330.73629    -18.98876    10.645004   -1078.2842   -1067.6392 
+   49600         4.96  0.076456979     912.1661    346.73247   -18.984428    11.159854   -1078.7991   -1067.6392 
+   49650        4.965  0.076456993    915.70238    361.26297   -18.978545    11.627529   -1079.2668   -1067.6392 
+   49700         4.97  0.076456983    924.58803    370.71298   -18.984487    11.931685   -1079.5709   -1067.6392 
+   49750        4.975  0.076456922    944.17323    372.65166   -18.998747    11.994083   -1079.6333   -1067.6392 
+   49800         4.98  0.076456923    948.92864    367.69228     -19.0113    11.834461   -1079.4737   -1067.6392 
+   49850        4.985  0.076456921    953.93531    359.51215   -19.018592    11.571177   -1079.2104   -1067.6392 
+   49900         4.99  0.076456974    963.60708    351.14054   -19.013112    11.301731    -1078.941   -1067.6392 
+   49950        4.995  0.076456997      970.081    343.67798   -19.003119    11.061543   -1078.7008   -1067.6392 
+   50000            5  0.076457012    1001.2522    337.57276   -19.005327    10.865041   -1078.5043   -1067.6392 
+Loop time of 149.65 on 1 procs for 50000 steps with 250 atoms
+
+Performance: 2.887 ns/day, 8.314 hours/ns, 334.113 timesteps/s
+98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 56.939     | 56.939     | 56.939     |   0.0 | 38.05
+Neigh   | 0.65017    | 0.65017    | 0.65017    |   0.0 |  0.43
+Comm    | 1.4958     | 1.4958     | 1.4958     |   0.0 |  1.00
+Output  | 37.503     | 37.503     | 37.503     |   0.0 | 25.06
+Modify  | 52.788     | 52.788     | 52.788     |   0.0 | 35.27
+Other   |            | 0.2742     |            |       |  0.18
+
+Nlocal:    250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1335 ave 1335 max 1335 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7746 ave 7746 max 7746 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15492 ave 15492 max 15492 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15492
+Ave neighs/atom = 61.968
+Neighbor list builds = 608
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:02:29
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
new file mode 100644
index 0000000000..6fc3e307f0
--- /dev/null
+++ b/examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
@@ -0,0 +1,1117 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# bcc iron in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.00056982 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+
+set 		group all spin/random 31 2.2
+  250 settings made for spin/random
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		50000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
+Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng 
+       0            0  0.076456975    9109.0924    100.00358  -0.85791269    3.2186929   -1070.8579   -1067.6392 
+      50        0.005  0.076456995    9402.4007    96.298333  -0.85659448    3.0994366   -1070.7387   -1067.6392 
+     100         0.01  0.076457028    9589.1846    86.330828  -0.87003341    2.7786247   -1070.4179   -1067.6392 
+     150        0.015  0.076457074    9673.9268    71.603402  -0.89006992    2.3046111   -1069.9438   -1067.6392 
+     200         0.02  0.076457106    9509.1148    54.648817  -0.91124541    1.7589146   -1069.3981   -1067.6392 
+     250        0.025  0.076457128      9004.27    38.599515  -0.93187522    1.2423553   -1068.8816   -1067.6392 
+     300         0.03  0.076457157    8353.4371    26.383018  -0.95082226    0.8491579   -1068.4884   -1067.6392 
+     350        0.035  0.076457207    7911.1316     20.01039  -0.96826468   0.64404992   -1068.2833   -1067.6392 
+     400         0.04  0.076457243    7775.9492    20.097682  -0.98706373   0.64685949   -1068.2861   -1067.6392 
+     450        0.045  0.076457231    7737.1225    25.687511   -1.0095684   0.82677249    -1068.466   -1067.6392 
+     500         0.05  0.076457204    7676.9809    34.604697   -1.0349855     1.113779    -1068.753   -1067.6392 
+     550        0.055  0.076457196    7550.2809    44.251809   -1.0609123    1.4242788   -1069.0635   -1067.6392 
+     600         0.06  0.076457188    7209.7657    52.475202   -1.0880854    1.6889551   -1069.3282   -1067.6392 
+     650        0.065   0.07645718    6691.1787    57.926479   -1.1179657    1.8644087   -1069.5036   -1067.6392 
+     700         0.07  0.076457185    6276.4003    60.030548   -1.1469999    1.9321298   -1069.5714   -1067.6392 
+     750        0.075   0.07645719    6149.9253    59.122504   -1.1721939    1.9029037   -1069.5421   -1067.6392 
+     800         0.08  0.076457195    6207.0587    56.349146   -1.1949365     1.813641   -1069.4529   -1067.6392 
+     850        0.085  0.076457199    6328.4635    53.154464   -1.2164642    1.7108177     -1069.35   -1067.6392 
+     900         0.09  0.076457199    6456.2716    50.837416   -1.2366018    1.6362417   -1069.2755   -1067.6392 
+     950        0.095  0.076457222    6495.1064    50.234549   -1.2539657    1.6168379   -1069.2561   -1067.6392 
+    1000          0.1  0.076457266     6416.775    51.592727   -1.2671834    1.6605519   -1069.2998   -1067.6392 
+    1050        0.105  0.076457256    6305.9015    54.719414   -1.2794824    1.7611868   -1069.4004   -1067.6392 
+    1100         0.11  0.076457222     6165.987     59.01343   -1.2960617    1.8993931   -1069.5386   -1067.6392 
+    1150        0.115  0.076457194    5941.7807    63.475298    -1.317859    2.0430017   -1069.6822   -1067.6392 
+    1200         0.12  0.076457182    5692.0982    67.036713   -1.3432854    2.1576286   -1069.7969   -1067.6392 
+    1250        0.125  0.076457217    5543.1736    68.917405   -1.3719994    2.2181602   -1069.8574   -1067.6392 
+    1300         0.13  0.076457263    5507.9968    68.753418   -1.4042339    2.2128821   -1069.8521   -1067.6392 
+    1350        0.135  0.076457286    5500.7848    66.608286   -1.4385667    2.1438394   -1069.7831   -1067.6392 
+    1400         0.14  0.076457254     5523.456    62.967429   -1.4712143    2.0266556   -1069.6659   -1067.6392 
+    1450        0.145  0.076457188    5501.5777     58.75732   -1.4990458      1.89115   -1069.5304   -1067.6392 
+    1500         0.15  0.076457175    5324.4931    55.246308   -1.5236774    1.7781453   -1069.4174   -1067.6392 
+    1550        0.155  0.076457234    5025.5908    53.607297   -1.5492947    1.7253925   -1069.3646   -1067.6392 
+    1600         0.16  0.076457297    4742.9546    54.443418   -1.5785798    1.7523036   -1069.3915   -1067.6392 
+    1650        0.165  0.076457321     4558.083    57.572305   -1.6113848    1.8530093   -1069.4922   -1067.6392 
+    1700         0.17  0.076457304    4479.4352    62.073307   -1.6443595    1.9978776   -1069.6371   -1067.6392 
+    1750        0.175  0.076457272    4520.5577    66.677964   -1.6742729     2.146082   -1069.7853   -1067.6392 
+    1800         0.18  0.076457253    4659.9114    70.277293   -1.7021557    2.2619292   -1069.9012   -1067.6392 
+    1850        0.185  0.076457257    4734.1597    72.135028   -1.7307798    2.3217219    -1069.961   -1067.6392 
+    1900         0.19  0.076457279    4632.2637    71.873382   -1.7598165    2.3133006   -1069.9525   -1067.6392 
+    1950        0.195  0.076457276    4496.6621     69.52131   -1.7866398    2.2375973   -1069.8768   -1067.6392 
+    2000          0.2  0.076457276    4507.4594     65.61098   -1.8106776    2.1117403    -1069.751   -1067.6392 
+    2050        0.205  0.076457288    4652.9279    61.016261   -1.8317479    1.9638557   -1069.6031   -1067.6392 
+    2100         0.21  0.076457307    4738.4188    56.745795   -1.8489776    1.8264074   -1069.4656   -1067.6392 
+    2150        0.215  0.076457279     4643.423    53.837376   -1.8647516    1.7327977    -1069.372   -1067.6392 
+    2200         0.22  0.076457215    4517.9871    53.044053   -1.8828305     1.707264   -1069.3465   -1067.6392 
+    2250        0.225   0.07645717    4436.4399    54.521839   -1.9038753    1.7548277   -1069.3941   -1067.6392 
+    2300         0.23  0.076457132    4318.8261    57.895634   -1.9276454    1.8634159   -1069.5026   -1067.6392 
+    2350        0.235  0.076457114    4148.8616    62.484473   -1.9559372    2.0111113   -1069.6503   -1067.6392 
+    2400         0.24  0.076457144    4014.8498    67.404243   -1.9902034    2.1694579   -1069.8087   -1067.6392 
+    2450        0.245  0.076457189     4004.017    71.654167   -2.0278558     2.306245   -1069.9455   -1067.6392 
+    2500         0.25  0.076457202    4109.5497    74.379393   -2.0629968    2.3939585   -1070.0332   -1067.6392 
+    2550        0.255  0.076457205    4251.6933    75.255112   -2.0918484    2.4221442   -1070.0614   -1067.6392 
+    2600         0.26  0.076457208    4320.6876    74.700611   -2.1169691    2.4042972   -1070.0435   -1067.6392 
+    2650        0.265  0.076457197    4297.5527    73.627823       -2.143    2.3697686    -1070.009   -1067.6392 
+    2700         0.27  0.076457213    4198.4852    72.957211   -2.1702374    2.3481845   -1069.9874   -1067.6392 
+    2750        0.275  0.076457256    4019.2384    73.353574   -2.1967187    2.3609417   -1070.0002   -1067.6392 
+    2800         0.28  0.076457288    3867.2492    75.083781   -2.2227117    2.4166298   -1070.0559   -1067.6392 
+    2850        0.285  0.076457302    3879.8471     77.82546   -2.2488766    2.5048728   -1070.1441   -1067.6392 
+    2900         0.29  0.076457321    4003.8986    80.741745   -2.2742584    2.5987357    -1070.238   -1067.6392 
+    2950        0.295  0.076457347    4026.6754    82.934399   -2.3001834     2.669308   -1070.3085   -1067.6392 
+    3000          0.3  0.076457334    3857.2183    83.701738   -2.3291113    2.6940054   -1070.3332   -1067.6392 
+    3050        0.305  0.076457295    3640.7581    82.615991   -2.3614721    2.6590598   -1070.2983   -1067.6392 
+    3100         0.31   0.07645725     3489.102    79.573679   -2.3943974    2.5611406   -1070.2004   -1067.6392 
+    3150        0.315  0.076457232    3396.4301    74.896125   -2.4236621    2.4105899   -1070.0498   -1067.6392 
+    3200         0.32  0.076457259      3378.11    69.450128   -2.4483292    2.2353063   -1069.8745   -1067.6392 
+    3250        0.325  0.076457289    3463.7734    64.542714   -2.4729224    2.0773573   -1069.7166   -1067.6392 
+    3300         0.33  0.076457318    3637.4971    61.346221    -2.500303    1.9744757   -1069.6137   -1067.6392 
+    3350        0.335  0.076457361    3833.5389    60.346704   -2.5252732    1.9423055   -1069.5815   -1067.6392 
+    3400         0.34  0.076457387    3965.2081    61.464125   -2.5426842    1.9782706   -1069.6175   -1067.6392 
+    3450        0.345  0.076457375    3976.7956     64.41797   -2.5565409    2.0733424   -1069.7126   -1067.6392 
+    3500         0.35  0.076457371    3862.8334    68.714547   -2.5743062     2.211631   -1069.8509   -1067.6392 
+    3550        0.355  0.076457375     3697.284    73.534942   -2.5974674    2.3667792    -1070.006   -1067.6392 
+    3600         0.36  0.076457362    3575.9012    77.902682   -2.6209385    2.5073583   -1070.1466   -1067.6392 
+    3650        0.365  0.076457345    3550.0667    81.043684   -2.6394846    2.6084539   -1070.2477   -1067.6392 
+    3700         0.37  0.076457309    3535.0981    82.730976     -2.65464    2.6627607    -1070.302   -1067.6392 
+    3750        0.375  0.076457309    3444.1795    83.322515   -2.6736085    2.6817998    -1070.321   -1067.6392 
+    3800         0.38  0.076457348    3323.7191    83.436143   -2.7008525     2.685457   -1070.3247   -1067.6392 
+    3850        0.385  0.076457368    3252.5404     83.62535   -2.7353937    2.6915468   -1070.3308   -1067.6392 
+    3900         0.39  0.076457344    3219.5349    84.088597   -2.7722909    2.7064568   -1070.3457   -1067.6392 
+    3950        0.395  0.076457316    3210.4164    84.636475   -2.8060651    2.7240906   -1070.3633   -1067.6392 
+    4000          0.4  0.076457319    3223.9708    85.042888   -2.8352998    2.7371713   -1070.3764   -1067.6392 
+    4050        0.405  0.076457335    3232.7108    85.266853   -2.8607963    2.7443798   -1070.3836   -1067.6392 
+    4100         0.41  0.076457314    3206.1428    85.444074   -2.8837721    2.7500838   -1070.3893   -1067.6392 
+    4150        0.415  0.076457325    3146.4589    85.771643   -2.9074131    2.7606269   -1070.3999   -1067.6392 
+    4200         0.42  0.076457395    3092.6283     86.24875   -2.9341331     2.775983   -1070.4152   -1067.6392 
+    4250        0.425   0.07645742    3103.0319    86.563557   -2.9622203    2.7861153   -1070.4253   -1067.6392 
+    4300         0.43  0.076457425    3116.9053    86.320099   -2.9880208    2.7782794   -1070.4175   -1067.6392 
+    4350        0.435  0.076457427    3061.2259    85.306966   -3.0085539    2.7456709   -1070.3849   -1067.6392 
+    4400         0.44  0.076457432    3033.5229    83.703441   -3.0243431    2.6940602   -1070.3333   -1067.6392 
+    4450        0.445  0.076457411    3042.5167    82.058057   -3.0397518    2.6411023   -1070.2803   -1067.6392 
+    4500         0.45  0.076457387    2994.5161    81.002427   -3.0597817     2.607126   -1070.2464   -1067.6392 
+    4550        0.455  0.076457413     2868.381    80.936403    -3.086593     2.605001   -1070.2442   -1067.6392 
+    4600         0.46  0.076457454    2716.5128    81.904984   -3.1192161    2.6361755   -1070.2754   -1067.6392 
+    4650        0.465  0.076457402     2628.691    83.537981   -3.1529675    2.6887347    -1070.328   -1067.6392 
+    4700         0.47  0.076457327    2609.7253    85.196185   -3.1819342    2.7421053   -1070.3813   -1067.6392 
+    4750        0.475  0.076457328    2604.4797    86.479192   -3.2088497    2.7833999   -1070.4226   -1067.6392 
+    4800         0.48  0.076457385    2610.7583    87.294321    -3.242028    2.8096355   -1070.4489   -1067.6392 
+    4850        0.485  0.076457398    2649.7853    87.477655   -3.2810534    2.8155362   -1070.4548   -1067.6392 
+    4900         0.49  0.076457371    2678.8351    86.820207   -3.3154833    2.7943757   -1070.4336   -1067.6392 
+    4950        0.495  0.076457344     2687.924    85.543066   -3.3381845      2.75327   -1070.3925   -1067.6392 
+    5000          0.5  0.076457351    2720.6587    84.363474   -3.3508261    2.7153039   -1070.3545   -1067.6392 
+    5050        0.505  0.076457408    2755.8292    84.030245   -3.3582878    2.7045787   -1070.3438   -1067.6392 
+    5100         0.51  0.076457454    2753.2313    84.932962   -3.3648805    2.7336333   -1070.3729   -1067.6392 
+    5150        0.515  0.076457453    2706.7195    86.928397   -3.3711152    2.7978579   -1070.4371   -1067.6392 
+    5200         0.52  0.076457474     2678.177    89.583728   -3.3768576    2.8833218   -1070.5226   -1067.6392 
+    5250        0.525  0.076457519    2699.6154     92.51484   -3.3860255    2.9776619   -1070.6169   -1067.6392 
+    5300         0.53  0.076457531     2703.409    95.385751   -3.4040809    3.0700644   -1070.7093   -1067.6392 
+    5350        0.535  0.076457501    2642.6927    97.779641   -3.4335521    3.1471136   -1070.7863   -1067.6392 
+    5400         0.54  0.076457502    2536.3506     99.09318   -3.4686216    3.1893909   -1070.8286   -1067.6392 
+    5450        0.545  0.076457526     2496.939    98.768917   -3.4975315    3.1789543   -1070.8182   -1067.6392 
+    5500         0.55   0.07645752    2590.2956    96.816601   -3.5146308    3.1161175   -1070.7554   -1067.6392 
+    5550        0.555   0.07645751     2736.468    93.934193   -3.5252273    3.0233449   -1070.6626   -1067.6392 
+    5600         0.56  0.076457511    2852.5253    91.119522   -3.5395987    2.9327525    -1070.572   -1067.6392 
+    5650        0.565   0.07645752    2911.6956    89.034641   -3.5601373     2.865649   -1070.5049   -1067.6392 
+    5700         0.57  0.076457504    2872.1071    87.822315   -3.5786029    2.8266294   -1070.4659   -1067.6392 
+    5750        0.575  0.076457514    2742.4368    87.594068   -3.5903293    2.8192831   -1070.4585   -1067.6392 
+    5800         0.58  0.076457541    2620.8059     88.56771   -3.5997031    2.8506205   -1070.4899   -1067.6392 
+    5850        0.585  0.076457558    2577.6659    90.685494   -3.6121768     2.918783    -1070.558   -1067.6392 
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+   44750        4.475  0.076458496    1041.4242    291.50055   -17.008549    9.3821713   -1077.0214   -1067.6392 
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+   44950        4.495   0.07645852    1106.0548    288.11976   -17.050281     9.273358   -1076.9126   -1067.6392 
+   45000          4.5  0.076458412    1109.2471    290.73864   -17.064227    9.3576488   -1076.9969   -1067.6392 
+   45050        4.505  0.076458467    1081.3367    296.40828   -17.091233    9.5401305   -1077.1794   -1067.6392 
+   45100         4.51  0.076458612    1061.7915     304.1106   -17.120168    9.7880355   -1077.4273   -1067.6392 
+   45150        4.515  0.076458508    1075.8664    312.21278   -17.139278    10.048811    -1077.688   -1067.6392 
+   45200         4.52  0.076458381    1086.9758     319.4826   -17.149932    10.282795    -1077.922   -1067.6392 
+   45250        4.525  0.076458463    1081.4821    325.45586   -17.161699     10.47505   -1078.1143   -1067.6392 
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+   45650        4.565  0.076458315    1034.4257    314.73532   -17.430482    10.130001   -1077.7692   -1067.6392 
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+   45950        4.595  0.076458607    1008.0854    295.42286    -17.47404     9.508414   -1077.1476   -1067.6392 
+   46000          4.6   0.07645866    1008.1817     297.6509   -17.457674    9.5801252   -1077.2194   -1067.6392 
+   46050        4.605  0.076458648    1055.0177    303.82712   -17.454258    9.7789116   -1077.4181   -1067.6392 
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+   46300         4.63  0.076458699    1019.9594    322.92316   -17.537516    10.393533   -1078.0328   -1067.6392 
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+   46450        4.645  0.076458548    1009.7285    324.98438    -17.51749    10.459874   -1078.0991   -1067.6392 
+   46500         4.65  0.076458739    1028.6359    327.73895   -17.495382    10.548533   -1078.1878   -1067.6392 
+   46550        4.655  0.076458848    1054.5382    329.99374   -17.486615    10.621105   -1078.2603   -1067.6392 
+   46600         4.66  0.076458871    1059.0432    330.41234   -17.496838    10.634578   -1078.2738   -1067.6392 
+   46650        4.665  0.076458903    1042.6963    327.41225   -17.503279    10.538018   -1078.1773   -1067.6392 
+   46700         4.67  0.076458964    1022.4908    322.64011    -17.50695    10.384422   -1078.0237   -1067.6392 
+   46750        4.675  0.076458954    994.76603    319.77739    -17.52877    10.292284   -1077.9315   -1067.6392 
+   46800         4.68  0.076458851    984.77354    320.04823   -17.564766    10.301001   -1077.9402   -1067.6392 
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+   46900         4.69  0.076458814    979.08705    324.60632   -17.607769    10.447706   -1078.0869   -1067.6392 
+   46950        4.695  0.076458855    991.35981    325.87675   -17.625638    10.488596   -1078.1278   -1067.6392 
+   47000          4.7  0.076459013    990.03823    324.25249   -17.644352    10.436318   -1078.0756   -1067.6392 
+   47050        4.705  0.076459109    971.57257    320.13246   -17.664176    10.303712   -1077.9429   -1067.6392 
+   47100         4.71  0.076459008    942.51677    315.82868   -17.695488    10.165191   -1077.8044   -1067.6392 
+   47150        4.715  0.076458834    914.38458    312.92259   -17.729828    10.071656   -1077.7109   -1067.6392 
+   47200         4.72  0.076458733    915.09427    311.73756   -17.757168    10.033515   -1077.6727   -1067.6392 
+   47250        4.725  0.076458745    929.51292    311.72739   -17.778102    10.033188   -1077.6724   -1067.6392 
+   47300         4.73  0.076458807    924.69906     311.5334   -17.787073    10.026944   -1077.6662   -1067.6392 
+   47350        4.735  0.076458753    911.78727    310.21898   -17.784392    9.9846387   -1077.6239   -1067.6392 
+   47400         4.74  0.076458811    927.84413    308.28881   -17.783399    9.9225147   -1077.5617   -1067.6392 
+   47450        4.745  0.076458948    980.47197    307.41202   -17.799967    9.8942944   -1077.5335   -1067.6392 
+   47500         4.75  0.076458921    1017.4095    308.92974   -17.837931    9.9431434   -1077.5824   -1067.6392 
+   47550        4.755  0.076458813    1013.2842    313.10487   -17.889197    10.077523   -1077.7168   -1067.6392 
+   47600         4.76  0.076458768    999.59926    319.59121    -17.94301    10.286291   -1077.9255   -1067.6392 
+   47650        4.765   0.07645894    987.28899    327.28821   -17.990152    10.534025   -1078.1733   -1067.6392 
+   47700         4.77  0.076459039     970.5822    333.98868   -18.025704    10.749685   -1078.3889   -1067.6392 
+   47750        4.775  0.076458976    960.77569     337.1295   -18.039516    10.850774     -1078.49   -1067.6392 
+   47800         4.78  0.076458945    970.90315    335.79522   -18.031317     10.80783   -1078.4471   -1067.6392 
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+   47950        4.795  0.076459083    998.43821    318.73987    -18.04994     10.25889   -1077.8981   -1067.6392 
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+   48050        4.805  0.076458972    1028.1309    316.51509   -18.096678    10.187284   -1077.8265   -1067.6392 
+   48100         4.81  0.076458972    1046.4248     321.4715    -18.10541     10.34681    -1077.986   -1067.6392 
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+   48200         4.82  0.076458729    1115.3266    334.27433   -18.108253    10.758879   -1078.3981   -1067.6392 
+   48250        4.825  0.076458863    1132.7705     338.0335   -18.108395    10.879871   -1078.5191   -1067.6392 
+   48300         4.83  0.076458983    1104.4857    340.31669   -18.122648    10.953357   -1078.5926   -1067.6392 
+   48350        4.835  0.076458942    1068.6895    341.52058   -18.147861    10.992105   -1078.6313   -1067.6392 
+   48400         4.84  0.076458895    1050.2826    340.59905   -18.165876    10.962445   -1078.6017   -1067.6392 
+   48450        4.845  0.076458979     1048.172    336.60118   -18.175839     10.83377    -1078.473   -1067.6392 
+   48500         4.85  0.076458957    1026.5586    330.00847   -18.186406    10.621579   -1078.2608   -1067.6392 
+   48550        4.855  0.076458886    999.91162    322.83938   -18.201023    10.390836   -1078.0301   -1067.6392 
+   48600         4.86  0.076458961    989.90718    317.46387   -18.226455    10.217821   -1077.8571   -1067.6392 
+   48650        4.865  0.076459015    982.96635    315.18649   -18.260376    10.144522   -1077.7838   -1067.6392 
+   48700         4.87  0.076458922    987.30339    316.51586   -18.291398    10.187309   -1077.8265   -1067.6392 
+   48750        4.875  0.076458754    1001.7173    321.20925   -18.314994    10.338369   -1077.9776   -1067.6392 
+   48800         4.88   0.07645878    1018.8788    327.87563   -18.327226    10.552932   -1078.1922   -1067.6392 
+   48850        4.885  0.076458771    1034.4957    334.62729   -18.332453    10.770239   -1078.4095   -1067.6392 
+   48900         4.89  0.076458899    1028.6393    339.07218   -18.341739    10.913301   -1078.5525   -1067.6392 
+   48950        4.895  0.076459103    1007.6856    338.61189   -18.356096    10.898487   -1078.5377   -1067.6392 
+   49000          4.9  0.076459192    999.24745    332.23323   -18.365334    10.693184   -1078.3324   -1067.6392 
+   49050        4.905  0.076459086    996.76706    322.52584   -18.367263    10.380744     -1078.02   -1067.6392 
+   49100         4.91  0.076459029    995.85019    315.08451   -18.370824     10.14124   -1077.7805   -1067.6392 
+   49150        4.915  0.076459032    983.16555    314.29119   -18.382926    10.115706   -1077.7549   -1067.6392 
+   49200         4.92  0.076459075     965.8709    319.65382   -18.396231    10.288306   -1077.9275   -1067.6392 
+   49250        4.925  0.076459124    962.09918    328.07092   -18.405747    10.559217   -1078.1984   -1067.6392 
+   49300         4.93  0.076459019      986.327    337.01122   -18.409264    10.846968   -1078.4862   -1067.6392 
+   49350        4.935  0.076458927      1004.57    345.36436   -18.407413     11.11582   -1078.7551   -1067.6392 
+   49400         4.94  0.076458977    993.98483    352.63606    -18.40944    11.349865   -1078.9891   -1067.6392 
+   49450        4.945  0.076459082    991.26185    357.60801   -18.416364    11.509891   -1079.1491   -1067.6392 
+   49500         4.95  0.076459093    1024.0819    359.05103   -18.425791    11.556336   -1079.1956   -1067.6392 
+   49550        4.955  0.076458927    1033.8368    356.67554   -18.441932    11.479879   -1079.1191   -1067.6392 
+   49600         4.96  0.076458838    1019.5756    350.49667   -18.455292    11.281007   -1078.9202   -1067.6392 
+   49650        4.965  0.076458925    1015.2811     341.2581    -18.44834    10.983657   -1078.6229   -1067.6392 
+   49700         4.97  0.076458904    1000.5326    331.64361   -18.423481    10.674207   -1078.3134   -1067.6392 
+   49750        4.975  0.076458763    997.47426    325.30523   -18.400499    10.470201   -1078.1094   -1067.6392 
+   49800         4.98  0.076458774    1001.6165     323.8013   -18.387438    10.421796    -1078.061   -1067.6392 
+   49850        4.985  0.076458923    1003.6919    325.43465   -18.371483    10.474367   -1078.1136   -1067.6392 
+   49900         4.99  0.076458997    1014.0371    327.90126   -18.352198    10.553757    -1078.193   -1067.6392 
+   49950        4.995  0.076458983    1024.0345    329.92754   -18.340929    10.618974   -1078.2582   -1067.6392 
+   50000            5  0.076458894    1024.5951    330.62163   -18.327421    10.641314   -1078.2805   -1067.6392 
+Loop time of 104.807 on 4 procs for 50000 steps with 250 atoms
+
+Performance: 4.122 ns/day, 5.823 hours/ns, 477.068 timesteps/s
+98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 16.436     | 16.633     | 16.862     |   4.5 | 15.87
+Neigh   | 0.16699    | 0.17008    | 0.17166    |   0.4 |  0.16
+Comm    | 4.1416     | 4.3331     | 4.5047     |   7.9 |  4.13
+Output  | 10.767     | 11.845     | 12.706     |  20.7 | 11.30
+Modify  | 70.815     | 71.648     | 72.683     |   8.2 | 68.36
+Other   |            | 0.1775     |            |       |  0.17
+
+Nlocal:    62.5 ave 65 max 60 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Nghost:    757.75 ave 776 max 743 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+Neighs:    1932.75 ave 2015 max 1844 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+FullNghs:  3865.5 ave 4024 max 3710 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+
+Total # of neighbors = 15462
+Ave neighs/atom = 61.848
+Neighbor list builds = 612
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:01:45
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
new file mode 100644
index 0000000000..ee1e71131e
--- /dev/null
+++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
@@ -0,0 +1,161 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# bcc iron in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.0527296 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  250 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1            0    -55.58269   -1125.5827    -1122.364 
+      50        0.005           -1            0            0            1            0   -55.581417   -1125.4672    -1122.364 
+     100         0.01           -1            0            0            1            0   -55.577759   -1125.1389    -1122.364 
+     150        0.015           -1            0            0            1            0    -55.57219   -1124.6538    -1122.364 
+     200         0.02           -1            0            0            1            0   -55.565438    -1124.099    -1122.364 
+     250        0.025           -1            0            0            1            0   -55.558379   -1123.5779    -1122.364 
+     300         0.03           -1            0            0            1            0   -55.551886   -1123.1862    -1122.364 
+     350        0.035           -1            0            0            1            0   -55.546675   -1122.9858    -1122.364 
+     400         0.04           -1            0            0            1            0   -55.543187   -1122.9869    -1122.364 
+     450        0.045           -1            0            0            1            0    -55.54154   -1123.1498    -1122.364 
+     500         0.05           -1            0            0            1            0   -55.541574   -1123.4037    -1122.364 
+     550        0.055           -1            0            0            1            0   -55.542941    -1123.672    -1122.364 
+     600         0.06           -1            0            0            1            0   -55.545209   -1123.8931    -1122.364 
+     650        0.065           -1            0            0            1            0   -55.547951   -1124.0315    -1122.364 
+     700         0.07           -1            0            0            1            0   -55.550801   -1124.0798    -1122.364 
+     750        0.075           -1            0            0            1            0   -55.553483   -1124.0546    -1122.364 
+     800         0.08           -1            0            0            1            0   -55.555816   -1123.9877    -1122.364 
+     850        0.085           -1            0            0            1            0   -55.557706    -1123.916    -1122.364 
+     900         0.09           -1            0            0            1            0    -55.55913   -1123.8714    -1122.364 
+     950        0.095           -1            0            0            1            0   -55.560111   -1123.8726    -1122.364 
+    1000          0.1           -1            0            0            1            0   -55.560705   -1123.9215    -1122.364 
+    1050        0.105           -1            0            0            1            0   -55.560979   -1124.0049    -1122.364 
+    1100         0.11           -1            0            0            1            0   -55.561005   -1124.0998    -1122.364 
+    1150        0.115           -1            0            0            1            0   -55.560847   -1124.1802    -1122.364 
+    1200         0.12           -1            0            0            1            0   -55.560562   -1124.2247    -1122.364 
+    1250        0.125           -1            0            0            1            0   -55.560199   -1124.2224    -1122.364 
+    1300         0.13           -1            0            0            1            0   -55.559804   -1124.1752    -1122.364 
+    1350        0.135           -1            0            0            1            0   -55.559416   -1124.0977    -1122.364 
+    1400         0.14           -1            0            0            1            0   -55.559073   -1124.0124    -1122.364 
+    1450        0.145           -1            0            0            1            0   -55.558803   -1123.9437    -1122.364 
+    1500         0.15           -1            0            0            1            0   -55.558617   -1123.9107    -1122.364 
+    1550        0.155           -1            0            0            1            0   -55.558503   -1123.9224    -1122.364 
+    1600         0.16           -1            0            0            1            0   -55.558425   -1123.9749    -1122.364 
+    1650        0.165           -1            0            0            1            0   -55.558323   -1124.0529    -1122.364 
+    1700         0.17           -1            0            0            1            0   -55.558122   -1124.1331    -1122.364 
+    1750        0.175           -1            0            0            1            0   -55.557751   -1124.1899    -1122.364 
+    1800         0.18           -1            0            0            1            0   -55.557157   -1124.2023    -1122.364 
+    1850        0.185           -1            0            0            1            0   -55.556326   -1124.1592    -1122.364 
+    1900         0.19           -1            0            0            1            0   -55.555301   -1124.0633    -1122.364 
+    1950        0.195           -1            0            0            1            0   -55.554178   -1123.9313    -1122.364 
+    2000          0.2           -1            0            0            1            0   -55.553099   -1123.7904    -1122.364 
+Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
+
+Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 60.584     | 60.584     | 60.584     |   0.0 | 23.85
+Neigh   | 0.34793    | 0.34793    | 0.34793    |   0.0 |  0.14
+Comm    | 1.9994     | 1.9994     | 1.9994     |   0.0 |  0.79
+Output  | 126.24     | 126.24     | 126.24     |   0.0 | 49.69
+Modify  | 64.475     | 64.475     | 64.475     |   0.0 | 25.38
+Other   |            | 0.4024     |            |       |  0.16
+
+Nlocal:    250 ave 250 max 250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1419 ave 1419 max 1419 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    7878 ave 7878 max 7878 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  15756 ave 15756 max 15756 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15756
+Ave neighs/atom = 63.024
+Neighbor list builds = 12
+Dangerous builds = 0
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:04:16
diff --git a/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4 b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
new file mode 100644
index 0000000000..677805d26a
--- /dev/null
+++ b/examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
@@ -0,0 +1,161 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# bcc iron in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	bcc 2.8665
+Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 250 atoms
+  create_atoms CPU = 0.000627756 secs
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+  250 settings made for spin
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.77337
+  ghost atom cutoff = 5.77337
+  binsize = 2.88668, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
+Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
+       0            0           -1            0            0            1            0    -55.58269   -1125.5827    -1122.364 
+      50        0.005           -1            0            0            1            0   -55.581457   -1125.4635    -1122.364 
+     100         0.01           -1            0            0            1            0   -55.577922   -1125.1262    -1122.364 
+     150        0.015           -1            0            0            1            0   -55.572562   -1124.6305    -1122.364 
+     200         0.02           -1            0            0            1            0   -55.566098    -1124.067    -1122.364 
+     250        0.025           -1            0            0            1            0   -55.559384   -1123.5412    -1122.364 
+     300         0.03           -1            0            0            1            0   -55.553261   -1123.1491    -1122.364 
+     350        0.035           -1            0            0            1            0   -55.548413   -1122.9526    -1122.364 
+     400         0.04           -1            0            0            1            0   -55.545248   -1122.9623    -1122.364 
+     450        0.045           -1            0            0            1            0    -55.54387   -1123.1395    -1122.364 
+     500         0.05           -1            0            0            1            0   -55.544101   -1123.4126    -1122.364 
+     550        0.055           -1            0            0            1            0    -55.54558   -1123.7021    -1122.364 
+     600         0.06           -1            0            0            1            0   -55.547857   -1123.9414    -1122.364 
+     650        0.065           -1            0            0            1            0   -55.550495   -1124.0897    -1122.364 
+     700         0.07           -1            0            0            1            0   -55.553127    -1124.136    -1122.364 
+     750        0.075           -1            0            0            1            0   -55.555497   -1124.0961    -1122.364 
+     800         0.08           -1            0            0            1            0   -55.557466   -1124.0053    -1122.364 
+     850        0.085           -1            0            0            1            0   -55.559001   -1123.9069    -1122.364 
+     900         0.09           -1            0            0            1            0   -55.560147   -1123.8404    -1122.364 
+     950        0.095           -1            0            0            1            0   -55.560992   -1123.8312    -1122.364 
+    1000          0.1           -1            0            0            1            0   -55.561635   -1123.8853    -1122.364 
+    1050        0.105           -1            0            0            1            0   -55.562156   -1123.9898    -1122.364 
+    1100         0.11           -1            0            0            1            0   -55.562594   -1124.1174    -1122.364 
+    1150        0.115           -1            0            0            1            0   -55.562944   -1124.2349    -1122.364 
+    1200         0.12           -1            0            0            1            0   -55.563163   -1124.3115    -1122.364 
+    1250        0.125           -1            0            0            1            0   -55.563193   -1124.3273    -1122.364 
+    1300         0.13           -1            0            0            1            0   -55.562982   -1124.2776    -1122.364 
+    1350        0.135           -1            0            0            1            0   -55.562513   -1124.1744    -1122.364 
+    1400         0.14           -1            0            0            1            0   -55.561812   -1124.0433    -1122.364 
+    1450        0.145           -1            0            0            1            0   -55.560956   -1123.9169    -1122.364 
+    1500         0.15           -1            0            0            1            0   -55.560057   -1123.8268    -1122.364 
+    1550        0.155           -1            0            0            1            0   -55.559235   -1123.7951    -1122.364 
+    1600         0.16           -1            0            0            1            0    -55.55859   -1123.8282    -1122.364 
+    1650        0.165           -1            0            0            1            0   -55.558174   -1123.9155    -1122.364 
+    1700         0.17           -1            0            0            1            0   -55.557974   -1124.0311    -1122.364 
+    1750        0.175           -1            0            0            1            0   -55.557913   -1124.1409    -1122.364 
+    1800         0.18           -1            0            0            1            0    -55.55788    -1124.212    -1122.364 
+    1850        0.185           -1            0            0            1            0   -55.557753   -1124.2208    -1122.364 
+    1900         0.19           -1            0            0            1            0   -55.557448   -1124.1596    -1122.364 
+    1950        0.195           -1            0            0            1            0   -55.556942   -1124.0384    -1122.364 
+    2000          0.2           -1            0            0            1            0   -55.556288    -1123.883    -1122.364 
+Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms
+
+Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s
+98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.64527    | 0.6695     | 0.71114    |   3.3 | 15.23
+Neigh   | 0.0032711  | 0.0034365  | 0.0036387  |   0.3 |  0.08
+Comm    | 0.14872    | 0.19108    | 0.21485    |   6.1 |  4.35
+Output  | 0.40622    | 0.43119    | 0.45149    |   2.5 |  9.81
+Modify  | 3.0688     | 3.0921     | 3.1179     |   1.0 | 70.36
+Other   |            | 0.007548   |            |       |  0.17
+
+Nlocal:    62.5 ave 67 max 57 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost:    850.5 ave 856 max 847 min
+Histogram: 1 0 1 1 0 0 0 0 0 1
+Neighs:    1968.75 ave 2101 max 1792 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+FullNghs:  3937.5 ave 4217 max 3583 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+
+Total # of neighbors = 15750
+Ave neighs/atom = 63
+Neighbor list builds = 12
+Dangerous builds = 0
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:04
diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
similarity index 89%
rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.1
rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
index 82f54f4e6b..8d7284f5e2 100644
--- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1
+++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.1
@@ -1,7 +1,9 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
 # fcc nickel in a 3d periodic box
 
 clear
+  using 1 OpenMP thread(s) per MPI task
 units 		metal
 atom_style 	spin
 
@@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
   1 by 1 by 1 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  Time spent = 0.000804186 secs
+  create_atoms CPU = 0.000835896 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -45,7 +47,7 @@ timestep	0.0001
 
 # compute and output options
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
     1900         0.19  0.028733796   -28.785208    228.39889     316.9972   -2218.1018 
     1950        0.195  0.028733826     -28.9724    228.84666     309.8027   -2218.1018 
     2000          0.2   0.02873386   -29.175039      228.918    297.88519   -2218.1018 
-Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms
+Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms
 
-Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s
-99.4% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 3.909      | 3.909      | 3.909      |   0.0 | 38.96
-Neigh   | 0.031031   | 0.031031   | 0.031031   |   0.0 |  0.31
-Comm    | 0.046559   | 0.046559   | 0.046559   |   0.0 |  0.46
-Output  | 2.4087     | 2.4087     | 2.4087     |   0.0 | 24.01
-Modify  | 3.625      | 3.625      | 3.625      |   0.0 | 36.13
-Other   |            | 0.01268    |            |       |  0.13
+Pair    | 5.8677     | 5.8677     | 5.8677     |   0.0 | 36.84
+Neigh   | 0.051965   | 0.051965   | 0.051965   |   0.0 |  0.33
+Comm    | 0.088829   | 0.088829   | 0.088829   |   0.0 |  0.56
+Output  | 4.7019     | 4.7019     | 4.7019     |   0.0 | 29.52
+Modify  | 5.199      | 5.199      | 5.199      |   0.0 | 32.65
+Other   |            | 0.01632    |            |       |  0.10
 
 Nlocal:    500 ave 500 max 500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -154,4 +156,4 @@ Dangerous builds = 0
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:10
+Total wall time: 0:00:16
diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
similarity index 89%
rename from examples/SPIN/nickel/log.11May18.spin.nickel.g++.4
rename to examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
index 373271459f..a186253db3 100644
--- a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4
+++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel.g++.4
@@ -1,7 +1,9 @@
-LAMMPS (11 May 2018)
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
 # fcc nickel in a 3d periodic box
 
 clear
+  using 1 OpenMP thread(s) per MPI task
 units 		metal
 atom_style 	spin
 
@@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
   1 by 2 by 2 MPI processor grid
 create_atoms 	1 box
 Created 500 atoms
-  Time spent = 0.000523567 secs
+  create_atoms CPU = 0.000492096 secs
 
 # setting mass, mag. moments, and interactions for cobalt
 
@@ -45,7 +47,7 @@ timestep	0.0001
 
 # compute and output options
 
-compute 	out_mag    all compute/spin
+compute 	out_mag    all spin
 compute 	out_pe     all pe
 compute 	out_ke     all ke
 compute 	out_temp   all temp
@@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
     1900         0.19  0.028733864   -27.967999    220.53947     322.9504   -2218.1018 
     1950        0.195  0.028733863   -28.173041    221.61407    318.63401   -2218.1018 
     2000          0.2  0.028733853   -28.362177    224.22281    310.55185   -2218.1018 
-Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms
+Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms
 
-Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s
-98.1% CPU use with 4 MPI tasks x no OpenMP threads
+Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.0289     | 1.0467     | 1.0811     |   2.0 | 26.49
-Neigh   | 0.0079527  | 0.0081946  | 0.0084369  |   0.2 |  0.21
-Comm    | 0.094456   | 0.13311    | 0.15138    |   6.2 |  3.37
-Output  | 0.69702    | 0.71998    | 0.74483    |   2.1 | 18.22
-Modify  | 2.0107     | 2.0383     | 2.0598     |   1.3 | 51.59
-Other   |            | 0.004668   |            |       |  0.12
+Pair    | 1.5623     | 1.5999     | 1.6541     |   2.7 | 20.80
+Neigh   | 0.012559   | 0.013043   | 0.013682   |   0.4 |  0.17
+Comm    | 0.1843     | 0.24254    | 0.27935    |   7.2 |  3.15
+Output  | 1.4749     | 1.5228     | 1.5694     |   2.9 | 19.80
+Modify  | 4.2492     | 4.3019     | 4.3507     |   1.8 | 55.94
+Other   |            | 0.009925   |            |       |  0.13
 
 Nlocal:    125 ave 132 max 120 min
 Histogram: 2 0 0 0 0 1 0 0 0 1
@@ -154,4 +156,4 @@ Dangerous builds = 0
 
 Please see the log.cite file for references relevant to this simulation
 
-Total wall time: 0:00:04
+Total wall time: 0:00:07
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
new file mode 100644
index 0000000000..425572dedf
--- /dev/null
+++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
@@ -0,0 +1,160 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# fcc nickel in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+  1 by 1 by 1 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.00068903 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass		1 58.69
+
+set 		group all spin/random 31 0.63
+  500 settings made for spin/random
+#set 		group all spin 0.63 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
+pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 				      zeeman 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 		2000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.90375
+  ghost atom cutoff = 5.90375
+  binsize = 2.95187, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng 
+       0            0  0.028733803     0.455085    100.03408    -8603.706   -2218.0905 
+      50        0.005  0.028732021   0.11535308    101.47887   -34407.888   -2218.0904 
+     100         0.01    0.0287304    -0.665283    101.73105    6238.4535     -2218.09 
+     150        0.015  0.028729403   -1.8105707    99.629794    2452.7607   -2218.0896 
+     200         0.02  0.028731067    -3.224763    94.849715    1501.8625   -2218.0895 
+     250        0.025  0.028732765   -4.8207784    88.447019    1110.3291   -2218.0895 
+     300         0.03  0.028728169   -6.5331538    82.697813     905.2202   -2218.0896 
+     350        0.035   0.02871707   -8.3059526    80.122838    772.40218   -2218.0896 
+     400         0.04  0.028706605   -10.077613    82.389555    672.72236   -2218.0895 
+     450        0.045  0.028701727    -11.78634    89.823176    595.82956   -2218.0894 
+     500         0.05  0.028706691   -13.380919    101.39804    536.65866   -2218.0894 
+     550        0.055  0.028714065   -14.824128    115.07511    491.25787   -2218.0893 
+     600         0.06  0.028713691   -16.093505    128.58093    459.82107    -2218.089 
+     650        0.065  0.028713232   -17.181217    140.22137    441.15183    -2218.089 
+     700         0.07   0.02871245   -18.113035    149.60156    426.80154   -2218.0889 
+     750        0.075  0.028712431   -18.954952    157.56849    413.61924   -2218.0891 
+     800         0.08   0.02872489   -19.762756    164.91833    408.49483   -2218.0892 
+     850        0.085  0.028733709   -20.538757    171.69348    407.47868   -2218.0894 
+     900         0.09  0.028737031   -21.256095    177.71981    400.24086   -2218.0894 
+     950        0.095  0.028743446   -21.908156    183.31613    390.46773    -2218.089 
+    1000          0.1  0.028751809   -22.516179    189.01672    383.80802   -2218.0888 
+    1050        0.105  0.028761625   -23.084057    194.48882    376.54433    -2218.089 
+    1100         0.11  0.028768138   -23.565036    198.12295    366.13309   -2218.0891 
+    1150        0.115  0.028770301   -23.937136    198.95102    354.82763    -2218.089 
+    1200         0.12  0.028771334   -24.273509    198.31348    347.20512   -2218.0891 
+    1250        0.125  0.028769662   -24.672789    198.26173    344.02095   -2218.0889 
+    1300         0.13  0.028774175    -25.13917    199.48259    337.81596   -2218.0889 
+    1350        0.135  0.028795936   -25.594094    201.33509      329.891   -2218.0889 
+    1400         0.14  0.028824328   -25.978285     203.4984    328.81092   -2218.0886 
+    1450        0.145  0.028846467   -26.299501    206.52931    328.61151   -2218.0886 
+    1500         0.15  0.028858261   -26.605847    211.09044    324.29045   -2218.0888 
+    1550        0.155  0.028852825    -26.92321    216.70656    317.24339   -2218.0888 
+    1600         0.16   0.02885238   -27.232535    221.73117    312.50182   -2218.0888 
+    1650        0.165  0.028857985   -27.513725    224.82466    312.32346   -2218.0887 
+    1700         0.17  0.028863985   -27.764471    225.85697    312.80779   -2218.0887 
+    1750        0.175  0.028868714   -27.983273    225.71411    315.37238   -2218.0888 
+    1800         0.18  0.028871144   -28.187572    225.78979    319.44034   -2218.0888 
+    1850        0.185  0.028865191   -28.395615     226.7477    321.25107   -2218.0889 
+    1900         0.19  0.028855316   -28.597095    227.90237    319.98739   -2218.0889 
+    1950        0.195  0.028853072    -28.79277    228.54008    313.04557   -2218.0886 
+    2000          0.2  0.028855814   -29.015073     228.8643    300.40018   -2218.0885 
+Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms
+
+Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s
+99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.8835     | 5.8835     | 5.8835     |   0.0 | 35.47
+Neigh   | 0.05244    | 0.05244    | 0.05244    |   0.0 |  0.32
+Comm    | 0.092997   | 0.092997   | 0.092997   |   0.0 |  0.56
+Output  | 5.213      | 5.213      | 5.213      |   0.0 | 31.43
+Modify  | 5.3275     | 5.3275     | 5.3275     |   0.0 | 32.12
+Other   |            | 0.01636    |            |       |  0.10
+
+Nlocal:    500 ave 500 max 500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    1956 ave 1956 max 1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    19507 ave 19507 max 19507 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  39014 ave 39014 max 39014 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39014
+Ave neighs/atom = 78.028
+Neighbor list builds = 21
+Dangerous builds = 0
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:16
diff --git a/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4 b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
new file mode 100644
index 0000000000..fd9ce80533
--- /dev/null
+++ b/examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
@@ -0,0 +1,160 @@
+LAMMPS (30 Apr 2019)
+  using 1 OpenMP thread(s) per MPI task
+# fcc nickel in a 3d periodic box
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array
+
+lattice 	fcc 3.524
+Lattice spacing in x,y,z = 3.524 3.524 3.524
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
+  1 by 2 by 2 MPI processor grid
+create_atoms 	1 box
+Created 500 atoms
+  create_atoms CPU = 0.000639439 secs
+
+# setting mass, mag. moments, and interactions for cobalt
+
+mass		1 58.69
+
+set 		group all spin/random 31 0.63
+  500 settings made for spin/random
+#set 		group all spin 0.63 0.0 0.0 1.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
+pair_coeff 	* * eam/alloy Ni99.eam.alloy Ni
+pair_coeff 	* * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 				      zeeman 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magnorm v_emag temp v_tmag etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
+
+run 		2000
+Neighbor list info ...
+  update every 10 steps, delay 20 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.90375
+  ghost atom cutoff = 5.90375
+  binsize = 2.95187, bins = 6 6 6
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair eam/alloy, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair spin/exchange, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
+Step Time v_magnorm v_emag Temp v_tmag TotEng 
+       0            0  0.028733803     0.455085    100.03408    -8603.706   -2218.0905 
+      50        0.005  0.028732088    0.2980989     98.74184   -13360.862   -2218.0904 
+     100         0.01   0.02873076  -0.32911738    97.074246    12749.405     -2218.09 
+     150        0.015  0.028730298   -1.3537059    94.073558    3353.8731   -2218.0897 
+     200         0.02  0.028733079   -2.6807428    89.419616    1868.0661   -2218.0895 
+     250        0.025  0.028735725   -4.2256641    84.074249    1317.4563   -2218.0893 
+     300         0.03  0.028728939   -5.9209085    80.063263    1033.1632   -2218.0893 
+     350        0.035  0.028716731   -7.6957087     79.36782     849.1925   -2218.0893 
+     400         0.04   0.02871114   -9.4720832    83.055773    718.36408   -2218.0893 
+     450        0.045   0.02870879    -11.19254     91.28713    624.04151   -2218.0891 
+     500         0.05  0.028708873   -12.832707    103.50343    551.85983   -2218.0892 
+     550        0.055  0.028710315   -14.370603    118.16778    497.19527   -2218.0893 
+     600         0.06  0.028707016   -15.769641    132.83264    462.57721    -2218.089 
+     650        0.065  0.028706727   -17.018362    145.39247    445.40608   -2218.0888 
+     700         0.07  0.028710482   -18.137792    154.80131    439.71677   -2218.0889 
+     750        0.075  0.028705169   -19.130471    160.53663    437.67621   -2218.0892 
+     800         0.08  0.028695336   -19.988452    162.95918    430.42912    -2218.089 
+     850        0.085  0.028688393   -20.758389    164.33238    420.42991   -2218.0889 
+     900         0.09  0.028684101   -21.521505    167.76167    412.29955    -2218.089 
+     950        0.095  0.028684705   -22.314351      174.918    403.31757   -2218.0891 
+    1000          0.1  0.028691284   -23.080026    184.60192      391.677   -2218.0893 
+    1050        0.105  0.028687846   -23.714845    193.76312    379.81345   -2218.0893 
+    1100         0.11  0.028682371   -24.191738    200.43041    372.65414   -2218.0893 
+    1150        0.115  0.028684765   -24.569816    204.39323    368.53291   -2218.0891 
+    1200         0.12  0.028678139   -24.892093      205.879    364.46365   -2218.0892 
+    1250        0.125  0.028669738   -25.160227    205.09197    361.98015   -2218.0893 
+    1300         0.13  0.028666626   -25.367813    202.69136    360.10649   -2218.0891 
+    1350        0.135  0.028665511   -25.520784    199.79027    359.68033   -2218.0892 
+    1400         0.14   0.02866749   -25.655936    197.91217      361.218   -2218.0892 
+    1450        0.145  0.028666916    -25.80086     198.1933     361.5167   -2218.0889 
+    1500         0.15  0.028660248   -25.953194     200.8243     356.0167    -2218.089 
+    1550        0.155  0.028641778   -26.137444    205.80307    349.94961   -2218.0887 
+    1600         0.16  0.028626894   -26.393372     212.6879    347.30341   -2218.0888 
+    1650        0.165  0.028619835   -26.707923    219.63834    340.80511   -2218.0885 
+    1700         0.17  0.028615681   -27.023214    224.25635    329.60947   -2218.0882 
+    1750        0.175   0.02861597   -27.301445    225.47908    321.35253   -2218.0884 
+    1800         0.18  0.028614544    -27.53764    224.03527    320.92639   -2218.0884 
+    1850        0.185   0.02860894   -27.741581    221.74286    323.07034   -2218.0884 
+    1900         0.19  0.028604135   -27.943034      220.659    322.60989   -2218.0884 
+    1950        0.195  0.028602672   -28.160901    221.85908     318.8957   -2218.0885 
+    2000          0.2  0.028597155   -28.365986    224.55298    311.53587   -2218.0886 
+Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms
+
+Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s
+98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.6337     | 1.6726     | 1.7259     |   2.7 | 23.18
+Neigh   | 0.013023   | 0.01361    | 0.014188   |   0.4 |  0.19
+Comm    | 0.19005    | 0.24933    | 0.2905     |   7.5 |  3.45
+Output  | 1.4595     | 1.5171     | 1.5725     |   3.4 | 21.02
+Modify  | 3.6943     | 3.7537     | 3.8093     |   2.3 | 52.01
+Other   |            | 0.01025    |            |       |  0.14
+
+Nlocal:    125 ave 132 max 121 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+Nghost:    1099 ave 1103 max 1092 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Neighs:    4877 ave 5097 max 4747 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+FullNghs:  9754 ave 10298 max 9440 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 39016
+Ave neighs/atom = 78.032
+Neighbor list builds = 21
+Dangerous builds = 0
+
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:07

From 67532684f9d3b8b3cb642bc812ad8ecc6f1d7019 Mon Sep 17 00:00:00 2001
From: Steve Plimpton <sjplimp@sandia.gov>
Date: Tue, 14 May 2019 14:02:54 -0600
Subject: [PATCH 152/311] add missing formatting info

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

diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt
index 185fa8f20b..6d7306c95b 100644
--- a/doc/src/fix_hyper_local.txt
+++ b/doc/src/fix_hyper_local.txt
@@ -322,13 +322,13 @@ vector stores the following quantities:
 9 = fraction of biased bonds with negative strain during this run
 10 = average bias coeff for all bonds during this run (unitless)
 11 = min bias coeff for any bond during this run (unitless)
-12 = max bias coeff for any bond during this run (unitless)
+12 = max bias coeff for any bond during this run (unitless) :ul
 
 13 = max drift distance of any bond atom during this run (distance units)
 14 = max distance from proc subbox of any ghost atom with maxstrain < qfactor during this run (distance units)
 15 = max distance outside my box of any ghost atom with any maxstrain during this run (distance units)
 16 = count of ghost atoms that could not be found on reneighbor steps during this run
-17 = count of bias overlaps (< Dcut) found during this run
+17 = count of bias overlaps (< Dcut) found during this run :ul
 
 18 = cumulative hyper time since fix created (time units)
 19 = cumulative count of event timesteps since fix created

From 30dc7f70b5a849f2aafd92c79df9329bc592ea14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 May 2019 17:13:46 -0400
Subject: [PATCH 153/311] correct repeated words in docs

---
 doc/src/Examples.txt                  |  2 +-
 doc/src/Howto_drude2.txt              |  2 +-
 doc/src/Install_git.txt               |  2 +-
 doc/src/Install_svn.txt               |  2 +-
 doc/src/Packages_details.txt          |  6 +++---
 doc/src/Python_library.txt            |  2 +-
 doc/src/Run_options.txt               |  2 +-
 doc/src/Run_output.txt                |  2 +-
 doc/src/compute_chunk_atom.txt        |  2 +-
 doc/src/compute_chunk_spread_atom.txt |  2 +-
 doc/src/compute_voronoi_atom.txt      |  2 +-
 doc/src/dihedral_spherical.txt        |  2 +-
 doc/src/dihedral_table_cut.txt        |  2 +-
 doc/src/dump.txt                      |  6 +++---
 doc/src/dump_modify.txt               |  2 +-
 doc/src/fix_ave_chunk.txt             |  2 +-
 doc/src/fix_halt.txt                  | 11 +++++------
 doc/src/fix_hyper_global.txt          |  2 +-
 doc/src/fix_hyper_local.txt           |  2 +-
 doc/src/lattice.txt                   |  2 +-
 doc/src/molecule.txt                  |  2 +-
 doc/src/neigh_modify.txt              |  6 +++---
 doc/src/neighbor.txt                  |  2 +-
 doc/src/package.txt                   |  2 +-
 doc/src/pair_fep_soft.txt             |  4 ++--
 doc/src/pair_lj_long.txt              |  2 +-
 doc/src/pair_vashishta.txt            |  2 +-
 doc/src/python.txt                    |  2 +-
 doc/src/read_data.txt                 |  2 +-
 doc/src/server_md.txt                 |  2 +-
 doc/src/tad.txt                       |  2 +-
 doc/src/variable.txt                  |  6 +++---
 doc/src/velocity.txt                  |  2 +-
 doc/src/write_data.txt                |  2 +-
 34 files changed, 47 insertions(+), 48 deletions(-)

diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt
index e26e6abd99..daf9966155 100644
--- a/doc/src/Examples.txt
+++ b/doc/src/Examples.txt
@@ -11,7 +11,7 @@ Section"_Tools.html :c
 Example scripts :h3
 
 The LAMMPS distribution includes an examples sub-directory with many
-sample problems.  Many are 2d models that run quickly are are
+sample problems.  Many are 2d models that run quickly and are
 straightforward to visualize, requiring at most a couple of minutes to
 run on a desktop machine.  Each problem has an input script (in.*) and
 produces a log file (log.*) when it runs.  Some use a data file
diff --git a/doc/src/Howto_drude2.txt b/doc/src/Howto_drude2.txt
index afb528eb4a..376ecb0292 100644
--- a/doc/src/Howto_drude2.txt
+++ b/doc/src/Howto_drude2.txt
@@ -274,7 +274,7 @@ crash. Even without reaching this extreme case, the correlation
 between nearby dipoles on the same molecule may be exaggerated.  Often,
 special bond relations prevent bonded neighboring atoms to see the
 charge of each other's DP, so that the problem does not always appear.
-It is possible to use screened dipole dipole interactions by using the
+It is possible to use screened dipole-dipole interactions by using the
 "{pair_style thole}"_pair_thole.html.  This is implemented as a
 correction to the Coulomb pair_styles, which dampens at short distance
 the interactions between the charges representing the induced dipoles.
diff --git a/doc/src/Install_git.txt b/doc/src/Install_git.txt
index bae5bef94f..19decde516 100644
--- a/doc/src/Install_git.txt
+++ b/doc/src/Install_git.txt
@@ -52,7 +52,7 @@ as if you unpacked a current LAMMPS tarball, with the exception, that
 the HTML documentation files are not included.  They can be fetched
 from the LAMMPS website by typing "make fetch" in the doc directory.
 Or they can be generated from the content provided in doc/src by
-typing "make html" from the the doc directory.
+typing "make html" from the doc directory.
 
 After initial cloning, as bug fixes and new features are added to
 LAMMPS, as listed on "this page"_Errors_bugs.html, you can stay
diff --git a/doc/src/Install_svn.txt b/doc/src/Install_svn.txt
index 84a46865f3..b701c0b04d 100644
--- a/doc/src/Install_svn.txt
+++ b/doc/src/Install_svn.txt
@@ -40,7 +40,7 @@ as if you unpacked a current LAMMPS tarball, with the exception, that
 the HTML documentation files are not included.  They can be fetched
 from the LAMMPS website by typing "make fetch" in the doc directory.
 Or they can be generated from the content provided in doc/src by
-typing "make html" from the the doc directory.
+typing "make html" from the doc directory.
 
 After initial checkout, as bug fixes and new features are added to
 LAMMPS, as listed on "this page"_Errors_bugs.html, you can stay
diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt
index ae967c0927..4f9bcc1910 100644
--- a/doc/src/Packages_details.txt
+++ b/doc/src/Packages_details.txt
@@ -706,7 +706,7 @@ PERI package :link(PKG-PERI),h4
 
 An atom style, several pair styles which implement different
 Peridynamics materials models, and several computes which calculate
-diagnostics.  Peridynamics is a a particle-based meshless continuum
+diagnostics.  Peridynamics is a particle-based meshless continuum
 model.
 
 [Authors:] The original package was created by Mike Parks (Sandia).
@@ -1229,7 +1229,7 @@ isothermal, isoenergetic, isobaric and isenthalpic conditions are
 included.  These enable long timesteps via the Shardlow splitting
 algorithm.
 
-[Authors:] Jim Larentzos (ARL), Tim Mattox (Engility Corp), and and John
+[Authors:] Jim Larentzos (ARL), Tim Mattox (Engility Corp), and John
 Brennan (ARL).
 
 [Supporting info:]
@@ -1537,7 +1537,7 @@ USER-MESO package :link(PKG-USER-MESO),h4
 
 [Contents:]
 
-Several extensions of the the dissipative particle dynamics (DPD)
+Several extensions of the dissipative particle dynamics (DPD)
 method.  Specifically, energy-conserving DPD (eDPD) that can model
 non-isothermal processes, many-body DPD (mDPD) for simulating
 vapor-liquid coexistence, and transport DPD (tDPD) for modeling
diff --git a/doc/src/Python_library.txt b/doc/src/Python_library.txt
index e76af83962..d9ddbe0cbb 100644
--- a/doc/src/Python_library.txt
+++ b/doc/src/Python_library.txt
@@ -180,7 +180,7 @@ doubles is returned, one value per atom, which you can use via normal
 Python subscripting. The values will be zero for atoms not in the
 specified group.
 
-The get_thermo() method returns returns the current value of a thermo
+The get_thermo() method returns the current value of a thermo
 keyword as a float.
 
 The get_natoms() method returns the total number of atoms in the
diff --git a/doc/src/Run_options.txt b/doc/src/Run_options.txt
index 1c3cb60c5f..87b272a866 100644
--- a/doc/src/Run_options.txt
+++ b/doc/src/Run_options.txt
@@ -242,7 +242,7 @@ processors.
 
 Running with multiple partitions can be useful for running
 "multi-replica simulations"_Howto_replica.html, where each replica
-runs on on one or a few processors.  Note that with MPI installed on a
+runs on one or a few processors.  Note that with MPI installed on a
 machine (e.g. your desktop), you can run on more (virtual) processors
 than you have physical processors.
 
diff --git a/doc/src/Run_output.txt b/doc/src/Run_output.txt
index 7d5a9e6ae6..70eecff20d 100644
--- a/doc/src/Run_output.txt
+++ b/doc/src/Run_output.txt
@@ -93,7 +93,7 @@ monitor thread utilization and load balance is provided. A new {Thread
 timings} section is also added, which lists the time spent in reducing
 the per-thread data elements to the storage for non-threaded
 computation. These thread timings are measured for the first MPI rank
-only and and thus, because the breakdown for MPI tasks can change from
+only and thus, because the breakdown for MPI tasks can change from
 MPI rank to MPI rank, this breakdown can be very different for
 individual ranks. Here is an example output for this section:
 
diff --git a/doc/src/compute_chunk_atom.txt b/doc/src/compute_chunk_atom.txt
index b924f90da8..c6dfddbd55 100644
--- a/doc/src/compute_chunk_atom.txt
+++ b/doc/src/compute_chunk_atom.txt
@@ -468,7 +468,7 @@ property/chunk"_compute_property_chunk.html command.
 NOTE: The compression operation requires global communication across
 all processors to share their chunk ID values.  It can require large
 memory on every processor to store them, even after they are
-compressed, if there are are a large number of unique chunk IDs with
+compressed, if there are a large number of unique chunk IDs with
 atoms assigned to them.  It uses a STL map to find unique chunk IDs
 and store them in sorted order.  Each time an atom is assigned a
 compressed chunk ID, it must access the STL map.  All of this means
diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt
index 5f65900a49..4afb62683e 100644
--- a/doc/src/compute_chunk_spread_atom.txt
+++ b/doc/src/compute_chunk_spread_atom.txt
@@ -49,7 +49,7 @@ For inputs that are computes, they must be a compute that calculates
 per-chunk values.  These are computes whose style names end in
 "/chunk".
 
-For inputs that are fixes, they should be a a fix that calculates
+For inputs that are fixes, they should be a fix that calculates
 per-chunk values.  For example, "fix ave/chunk"_fix_ave_chunk.html or
 "fix ave/time"_fix_ave_time.html (assuming it is time-averaging
 per-chunk data).
diff --git a/doc/src/compute_voronoi_atom.txt b/doc/src/compute_voronoi_atom.txt
index d01f4df712..4d7bd56838 100644
--- a/doc/src/compute_voronoi_atom.txt
+++ b/doc/src/compute_voronoi_atom.txt
@@ -96,7 +96,7 @@ group. The argument {maxedge} of the this keyword is the largest number
 of edges on a single Voronoi cell face expected to occur in the
 sample. This keyword adds the generation of a global vector with
 {maxedge}+1 entries. The last entry in the vector contains the number of
-faces with with more than {maxedge} edges. Since the polygon with the
+faces with more than {maxedge} edges. Since the polygon with the
 smallest amount of edges is a triangle, entries 1 and 2 of the vector
 will always be zero.
 
diff --git a/doc/src/dihedral_spherical.txt b/doc/src/dihedral_spherical.txt
index 61949174df..62ba6cf9e5 100644
--- a/doc/src/dihedral_spherical.txt
+++ b/doc/src/dihedral_spherical.txt
@@ -47,7 +47,7 @@ division by sin(74.4)*sin(48.1) (the minima positions for theta1 and theta2).
 
 The following coefficients must be defined for each dihedral type via the
 "dihedral_coeff"_dihedral_coeff.html command as in the example above, or in
-the Dihedral Coeffs section of a data file file read by the
+the Dihedral Coeffs section of a data file read by the
 "read_data"_read_data.html command:
 
 n (integer >= 1)
diff --git a/doc/src/dihedral_table_cut.txt b/doc/src/dihedral_table_cut.txt
index 6f3f6edbcc..b72f34e36e 100644
--- a/doc/src/dihedral_table_cut.txt
+++ b/doc/src/dihedral_table_cut.txt
@@ -174,7 +174,7 @@ radians instead of degrees.  (Note: This changes the way the forces
 are scaled in the 4th column of the data file.)
 
 The optional "CHECKU" keyword is followed by a filename.  This allows
-the user to save all of the the {Ntable} different entries in the
+the user to save all of the {Ntable} different entries in the
 interpolated energy table to a file to make sure that the interpolated
 function agrees with the user's expectations.  (Note: You can
 temporarily increase the {Ntable} parameter to a high value for this
diff --git a/doc/src/dump.txt b/doc/src/dump.txt
index a776ff70fc..ff1b2dc3a6 100644
--- a/doc/src/dump.txt
+++ b/doc/src/dump.txt
@@ -21,7 +21,7 @@ dump ID group-ID style N file args :pre
 
 ID = user-assigned name for the dump :ulb,l
 group-ID = ID of the group of atoms to be dumped :l
-style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l
+style = {atom} or {atom/gz} or {atom/mpiio} or {cfg} or {cfg/gz} or {cfg/mpiio} or {custom} or {custom/gz} or {custom/mpiio} or {dcd} or {h5md} or {image} or {local} or {molfile} or {movie} or {netcdf} or {netcdf/mpiio} or {vtk} or {xtc} or {xyz} or {xyz/gz} or {xyz/mpiio} :l
 N = dump every this many timesteps :l
 file = name of file to write dump info to :l
 args = list of arguments for a particular style :l
@@ -196,7 +196,7 @@ For post-processing purposes the {atom}, {local}, and {custom} text
 files are self-describing in the following sense.
 
 The dimensions of the simulation box are included in each snapshot.
-For an orthogonal simulation box this information is is formatted as:
+For an orthogonal simulation box this information is formatted as:
 
 ITEM: BOX BOUNDS xx yy zz
 xlo xhi
@@ -619,7 +619,7 @@ should be replaced by the actual name of the variable that has been
 defined previously in the input script.  Only an atom-style variable
 can be referenced, since it is the only style that generates per-atom
 values.  Variables of style {atom} can reference individual atom
-attributes, per-atom atom attributes, thermodynamic keywords, or
+attributes, per-atom attributes, thermodynamic keywords, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of creating quantities to output to a
 dump file.
diff --git a/doc/src/dump_modify.txt b/doc/src/dump_modify.txt
index 9a35956055..6be0d26463 100644
--- a/doc/src/dump_modify.txt
+++ b/doc/src/dump_modify.txt
@@ -310,7 +310,7 @@ NOTE: Atom and molecule IDs are stored internally as 4-byte or 8-byte
 signed integers, depending on how LAMMPS was compiled.  When
 specifying the {format int} option you can use a "%d"-style format
 identifier in the format string and LAMMPS will convert this to the
-corresponding 8-byte form it it is needed when outputting those
+corresponding 8-byte form if it is needed when outputting those
 values.  However, when specifying the {line} option or {format M
 string} option for those values, you should specify a format string
 appropriate for an 8-byte signed integer, e.g. one with "%ld", if
diff --git a/doc/src/fix_ave_chunk.txt b/doc/src/fix_ave_chunk.txt
index 4e036367e2..a8bdef0425 100644
--- a/doc/src/fix_ave_chunk.txt
+++ b/doc/src/fix_ave_chunk.txt
@@ -361,7 +361,7 @@ computes that calculate a temperature to see which ones implement a
 bias.
 
 The {adof} and {cdof} keywords define the values used in the degree of
-freedom (DOF) formula described above for for temperature calculation
+freedom (DOF) formula described above for temperature calculation
 for each chunk.  They are only used when the {temp} value is
 calculated.  They can be used to calculate a more appropriate
 temperature for some kinds of chunks.  Here are 3 examples:
diff --git a/doc/src/fix_halt.txt b/doc/src/fix_halt.txt
index 87ad97accf..8e85dc7ea5 100644
--- a/doc/src/fix_halt.txt
+++ b/doc/src/fix_halt.txt
@@ -113,12 +113,11 @@ state of the system, e.g. via a "write_dump"_write_dump.html or
 "write_restart"_write_restart.html command.
 
 If its value is {continue}, the behavior is the same as for {soft},
-except subsequent subsequent "run"_run.html or
-"minimize"_minimize.html commands are executed.  This allows your
-script to remedy the condition that triggered the halt, if necessary.
-Note that you may wish use the "unfix"_unfix.html command on the fix
-halt ID, so that the same condition is not immediately triggered in a
-subsequent run.
+except subsequent "run"_run.html or "minimize"_minimize.html commands
+are executed.  This allows your script to remedy the condition that
+triggered the halt, if necessary.  Note that you may wish use the
+"unfix"_unfix.html command on the fix halt ID, so that the same
+condition is not immediately triggered in a subsequent run.
 
 The optional {message} keyword determines whether a message is printed
 to the screen and logfile when the halt condition is triggered.  If
diff --git a/doc/src/fix_hyper_global.txt b/doc/src/fix_hyper_global.txt
index 81404ac6a2..bfe8203b50 100644
--- a/doc/src/fix_hyper_global.txt
+++ b/doc/src/fix_hyper_global.txt
@@ -188,7 +188,7 @@ No information about this fix is written to "binary restart
 files"_restart.html.
 
 The "fix_modify"_fix_modify.html {energy} option is supported by this
-fix to add the energy of the bias potential to the the system's
+fix to add the energy of the bias potential to the system's
 potential energy as part of "thermodynamic output"_thermo_style.html.
 
 This fix computes a global scalar and global vector of length 12, which
diff --git a/doc/src/fix_hyper_local.txt b/doc/src/fix_hyper_local.txt
index 185fa8f20b..daf861db92 100644
--- a/doc/src/fix_hyper_local.txt
+++ b/doc/src/fix_hyper_local.txt
@@ -301,7 +301,7 @@ No information about this fix is written to "binary restart
 files"_restart.html.
 
 The "fix_modify"_fix_modify.html {energy} option is supported by this
-fix to add the energy of the bias potential to the the system's
+fix to add the energy of the bias potential to the system's
 potential energy as part of "thermodynamic output"_thermo_style.html.
 
 This fix computes a global scalar and global vector of length 21,
diff --git a/doc/src/lattice.txt b/doc/src/lattice.txt
index 6f16dc5432..3b50dc044b 100644
--- a/doc/src/lattice.txt
+++ b/doc/src/lattice.txt
@@ -124,7 +124,7 @@ so that they describe a tilted parallelepiped.  Via the {basis}
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
 are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
 x of a basis atom within the unit cell is thus a linear combination of
-the the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
+the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
 where bx,by,bz are the 3 values specified for the {basis} keyword.
 
 :line
diff --git a/doc/src/molecule.txt b/doc/src/molecule.txt
index 4c066b5e2e..e8b6bd8a7e 100644
--- a/doc/src/molecule.txt
+++ b/doc/src/molecule.txt
@@ -396,7 +396,7 @@ If flag = 0, no a,b,c,d values are listed on the line, just the
 If flag = 1, a,b,c are listed, where a = ID of central atom in the
 angle, and b,c the other two atoms in the angle.
 
-If flag = 2, a,b are listed, where a = ID of atom in bond with the the
+If flag = 2, a,b are listed, where a = ID of atom in bond with the
 lowest ID, and b = ID of atom in bond with the highest ID.
 
 If flag = 3, a,b,c are listed, where a = ID of central atom,
diff --git a/doc/src/neigh_modify.txt b/doc/src/neigh_modify.txt
index 6c4218cff5..e81393aa01 100644
--- a/doc/src/neigh_modify.txt
+++ b/doc/src/neigh_modify.txt
@@ -187,9 +187,9 @@ used in neighbor list construction to sort and find neighboring atoms.
 By default, for "neighbor style bin"_neighbor.html, LAMMPS uses bins
 that are 1/2 the size of the maximum pair cutoff.  For "neighbor style
 multi"_neighbor.html, the bins are 1/2 the size of the minimum pair
-cutoff.  Typically these are good values values for minimizing the
-time for neighbor list construction.  This setting overrides the
-default.  If you make it too big, there is little overhead due to
+cutoff.  Typically these are good values for minimizing thetime for
+neighbor list construction.  This setting overrides the default.
+If you make it too big, there is little overhead due to
 looping over bins, but more atoms are checked.  If you make it too
 small, the optimal number of atoms is checked, but bin overhead goes
 up.  If you set the binsize to 0.0, LAMMPS will use the default
diff --git a/doc/src/neighbor.txt b/doc/src/neighbor.txt
index 3e590eaff1..4a60f957d4 100644
--- a/doc/src/neighbor.txt
+++ b/doc/src/neighbor.txt
@@ -56,7 +56,7 @@ bin size is set to 1/2 of the shortest cutoff distance and multiple
 sets of bins are defined to search over for different atom types.
 This imposes some extra setup overhead, but the searches themselves
 may be much faster for the short-cutoff cases.  See the "comm_modify
-mode multi"_comm_modify.html command for a communication option option
+mode multi"_comm_modify.html command for a communication option
 that may also be beneficial for simulations of this kind.
 
 The "neigh_modify"_neigh_modify.html command has additional options
diff --git a/doc/src/package.txt b/doc/src/package.txt
index a9412447b8..9e32afae0a 100644
--- a/doc/src/package.txt
+++ b/doc/src/package.txt
@@ -622,7 +622,7 @@ except "omp" and "mode", are ignored if LAMMPS was not built with Xeon
 Phi co-processor support.  These settings are made automatically if the
 "-sf intel" "command-line switch"_Run_options.html is used.  If it is
 not used, you must invoke the package intel command in your input
-script or or via the "-pk intel" "command-line
+script or via the "-pk intel" "command-line
 switch"_Run_options.html.
 
 For the KOKKOS package, the option defaults for GPUs are neigh = full, 
diff --git a/doc/src/pair_fep_soft.txt b/doc/src/pair_fep_soft.txt
index d5e848cd1e..0cf2519c73 100644
--- a/doc/src/pair_fep_soft.txt
+++ b/doc/src/pair_fep_soft.txt
@@ -201,7 +201,7 @@ model. The usage of the TIP4P pair style is documented in the
 "pair_lj"_pair_lj.html styles. In the soft version the parameters n, alpha_LJ
 and alpha_C are set in the "pair_style"_pair_style.html command, after the
 specific parameters of the TIP4P water model and before the cutoffs. The
-activation parameter lambda is supplied as an argument of the the
+activation parameter lambda is supplied as an argument of the
 "pair_coeff"_pair_coeff.html command, after epsilon and sigma and before the
 optional cutoffs.
 
@@ -210,7 +210,7 @@ Style {lj/charmm/coul/long/soft} implements a soft-core version of the modified
 "pair_lj_charmm"_pair_charmm.html style. In the soft version the parameters n,
 alpha_LJ and alpha_C are set in the "pair_style"_pair_style.html command, before
 the global cutoffs. The activation parameter lambda is introduced as an argument
-of the the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and
+of the "pair_coeff"_pair_coeff.html command, after epsilon and sigma and
 before the optional eps14 and sigma14.
 
 Style {lj/class2/soft} implements a soft-core version of the 9-6 potential in
diff --git a/doc/src/pair_lj_long.txt b/doc/src/pair_lj_long.txt
index 4e8410d062..e371030a76 100644
--- a/doc/src/pair_lj_long.txt
+++ b/doc/src/pair_lj_long.txt
@@ -91,7 +91,7 @@ is to enable LAMMPS to "find" the 2 H atoms associated with each O
 atom.  For example, if the atom ID of an O atom in a TIP4P water
 molecule is 500, then its 2 H atoms must have IDs 501 and 502.
 
-See the the "Howto tip4p"_Howto_tip4p.html doc page for more
+See the "Howto tip4p"_Howto_tip4p.html doc page for more
 information on how to use the TIP4P pair style.  Note that the
 neighbor list cutoff for Coulomb interactions is effectively extended
 by a distance 2*qdist when using the TIP4P pair style, to account for
diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt
index 01d089b4de..7ffb16cc83 100644
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@@ -63,7 +63,7 @@ equally spaced in R^2 space from cutinner^2 to cutoff^2.  For the
 two-body term in the above equation, a linear interpolation for each
 pairwise distance between adjacent points in the table.  In practice
 the tabulated version can run 3-5x faster than the analytic version
-with with moderate to little loss of accuracy for Ntable values
+with moderate to little loss of accuracy for Ntable values
 between 10000 and 1000000. It is not recommended to use less than
 5000 tabulation points.
 
diff --git a/doc/src/python.txt b/doc/src/python.txt
index 54d18d2f60..851183ddf4 100644
--- a/doc/src/python.txt
+++ b/doc/src/python.txt
@@ -480,7 +480,7 @@ information on those settings.
 If you use Python code which calls back to LAMMPS, via the SELF input
 argument explained above, there is an extra step required when
 building LAMMPS.  LAMMPS must also be built as a shared library and
-your Python function must be able to to load the Python module in
+your Python function must be able to load the Python module in
 python/lammps.py that wraps the LAMMPS library interface.  These are
 the same steps required to use Python by itself to wrap LAMMPS.
 Details on these steps are explained on the "Python"_Python_head.html
diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt
index 30ee1201d9..62112ea886 100644
--- a/doc/src/read_data.txt
+++ b/doc/src/read_data.txt
@@ -701,7 +701,7 @@ of 0 means the atom is still inside the box when unwrapped.  A value
 of 2 means add 2 box lengths to get the unwrapped coordinate.  A value
 of -1 means subtract 1 box length to get the unwrapped coordinate.
 LAMMPS updates these flags as atoms cross periodic boundaries during
-the simulation.  The "dump"_dump.html command can output atom atom
+the simulation.  The "dump"_dump.html command can output atom
 coordinates in wrapped or unwrapped form, as well as the 3 image
 flags.
 
diff --git a/doc/src/server_md.txt b/doc/src/server_md.txt
index 03f3db7e19..495c890c59 100644
--- a/doc/src/server_md.txt
+++ b/doc/src/server_md.txt
@@ -65,7 +65,7 @@ in this pseudo code is a pointer to an instance of the CSlib.
 See the src/MESSAGE/server_md.cpp and src/MESSAGE/fix_client_md.cpp
 files for details on how LAMMPS uses these messages.  See the
 examples/COUPLE/lammps_vasp/vasp_wrapper.py file for an example of how
-a quantum code (VASP) can use use these messages.
+a quantum code (VASP) can use these messages.
 
 The following pseudo-code uses these values, defined as enums.
 
diff --git a/doc/src/tad.txt b/doc/src/tad.txt
index effb998f94..62407532d6 100644
--- a/doc/src/tad.txt
+++ b/doc/src/tad.txt
@@ -62,7 +62,7 @@ results at a specified lower temperature.  A good overview of
 accelerated dynamics methods for such systems is given in "this review
 paper"_#Voter2002 from the same group. In general, these methods assume
 that the long-time dynamics is dominated by infrequent events i.e. the
-system is is confined to low energy basins for long periods,
+system is confined to low energy basins for long periods,
 punctuated by brief, randomly-occurring transitions to adjacent
 basins.  TAD is suitable for infrequent-event systems, where in
 addition, the transition kinetics are well-approximated by harmonic
diff --git a/doc/src/variable.txt b/doc/src/variable.txt
index 77c1f6eeb0..e90e9bd04b 100644
--- a/doc/src/variable.txt
+++ b/doc/src/variable.txt
@@ -293,7 +293,7 @@ list of runs (e.g. 1000) without having to list N strings in the input
 script.
 
 For the {string} style, a single string is assigned to the variable.
-Two differences between this this and using the {index} style exist:
+Two differences between this style and using the {index} style exist:
 a variable with {string} style can be redefined, e.g. by another command later
 in the input script, or if the script is read again in a loop. The other
 difference is that {string} performs variable substitution even if the
@@ -359,7 +359,7 @@ per-atom values is read, a non-blank line is searched for in the file.
 A comment character "#" can be used anywhere on a line; text starting
 with the comment character is stripped.  Blank lines are skipped.  The
 first "word" of a non-blank line, delimited by white-space, is read as
-the count N of per-atom lines to immediately follow.  N can be be the
+the count N of per-atom lines to immediately follow.  N can be the
 total number of atoms in the system, or only a subset.  The next N
 lines have the following format
 
@@ -931,7 +931,7 @@ with ID = 243.  Or they can take a variable name, specified as v_name,
 where name is the name of the variable, like x\[v_myIndex\].  The
 variable can be of any style except {vector} or {atom} or {atomfile}
 variables.  The variable is evaluated and the result is expected to be
-numeric and is cast to an integer (i.e. 3.4 becomes 3), to use an an
+numeric and is cast to an integer (i.e. 3.4 becomes 3), to use an
 index, which must be a value from 1 to N.  Note that a "formula"
 cannot be used as the argument between the brackets, e.g. x\[243+10\]
 or x\[v_myIndex+1\] are not allowed.  To do this a single variable can
diff --git a/doc/src/velocity.txt b/doc/src/velocity.txt
index decdf2a923..4bbbc5ad45 100644
--- a/doc/src/velocity.txt
+++ b/doc/src/velocity.txt
@@ -157,7 +157,7 @@ is issued.
 The {bias} keyword with a {yes} setting is used by {create} and
 {scale}, but only if the {temp} keyword is also used to specify a
 "compute"_compute.html that calculates temperature in a desired way.
-If the temperature compute also calculates a velocity bias, the the
+If the temperature compute also calculates a velocity bias, the
 bias is subtracted from atom velocities before the {create} and
 {scale} operations are performed.  After the operations, the bias is
 added back to the atom velocities.  See the "Howto
diff --git a/doc/src/write_data.txt b/doc/src/write_data.txt
index a8168b70a0..79e855dff3 100644
--- a/doc/src/write_data.txt
+++ b/doc/src/write_data.txt
@@ -106,7 +106,7 @@ written for all I,J pairs where I <= J.  These coefficients will
 include any specific settings made in the input script up to that
 point.  The presence of these I != J coefficients in the data file
 will effectively turn off the default mixing rule for the pair style.
-Again, the coefficient values in the data file can can be overridden
+Again, the coefficient values in the data file can be overridden
 in the input script after reading the data file, by specifying
 additional "pair_coeff"_pair_coeff.html commands for any desired I,J
 pairs.

From 6e842ba84a8ec87ddfaa10b407d662186dd98693 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 14 May 2019 17:36:26 -0400
Subject: [PATCH 154/311] fix typo

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

diff --git a/doc/src/neigh_modify.txt b/doc/src/neigh_modify.txt
index e81393aa01..c97cb53e43 100644
--- a/doc/src/neigh_modify.txt
+++ b/doc/src/neigh_modify.txt
@@ -187,7 +187,7 @@ used in neighbor list construction to sort and find neighboring atoms.
 By default, for "neighbor style bin"_neighbor.html, LAMMPS uses bins
 that are 1/2 the size of the maximum pair cutoff.  For "neighbor style
 multi"_neighbor.html, the bins are 1/2 the size of the minimum pair
-cutoff.  Typically these are good values for minimizing thetime for
+cutoff.  Typically these are good values for minimizing the time for
 neighbor list construction.  This setting overrides the default.
 If you make it too big, there is little overhead due to
 looping over bins, but more atoms are checked.  If you make it too

From 31789ad03bd7e31a009bbd1a9df26a98068574b3 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 14 May 2019 17:44:35 -0600
Subject: [PATCH 155/311] Commit JT 051419 - added beginning doc - removed a
 remaining dipolar

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

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

From 084bb3c35b357f4eb3ef6fb24b22274666c21d6c Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 15 May 2019 08:34:12 -0600
Subject: [PATCH 156/311] Commit JT 051519 - start doc pair_spin_dipole

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

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

From 7b264d35fa7eadffafcbe9a22e67977d733c38b8 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 15 May 2019 14:53:51 -0400
Subject: [PATCH 157/311] remove dead code

---
 src/USER-OMP/pair_rebo_omp.cpp | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/USER-OMP/pair_rebo_omp.cpp b/src/USER-OMP/pair_rebo_omp.cpp
index bd98c6426c..621de04ebb 100644
--- a/src/USER-OMP/pair_rebo_omp.cpp
+++ b/src/USER-OMP/pair_rebo_omp.cpp
@@ -41,8 +41,6 @@ void PairREBOOMP::settings(int narg, char ** /* arg */)
 void PairREBOOMP::spline_init() {
   PairAIREBO::spline_init();
 
-  int i,j,k;
-
   PCCf[0][2] = 0.007860700254745;
   PCCf[0][3] = 0.016125364564267;
   PCCf[1][1] = 0.003026697473481;

From 98d9c45ad97be8e2f26a7310d2f0627429dc4a43 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 15 May 2019 17:18:24 -0600
Subject: [PATCH 158/311] compute_bispectrum

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

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

From 0c0b106924b56f2293c00fb2f6513648e62b5311 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Wed, 15 May 2019 20:49:05 -0600
Subject: [PATCH 159/311] Commit2 JT 051519 - started doc pair_spin_dipole.txt
 - renamed all pair/spin/dipole - created and tested example
 pair/spin/dipole/cut

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

diff --git a/doc/src/pair_dipole_spin.txt b/doc/src/pair_spin_dipole.txt
similarity index 88%
rename from doc/src/pair_dipole_spin.txt
rename to doc/src/pair_spin_dipole.txt
index c54d72cd7c..1c1b5b5f19 100644
--- a/doc/src/pair_dipole_spin.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -12,48 +12,36 @@ pair_style spin/dipole/long/qsymp command :h3
 
 [Syntax:]
 
-pair_style lj/cut/dipole/cut cutoff (cutoff2)
-pair_style lj/sf/dipole/sf cutoff (cutoff2)
-pair_style lj/cut/dipole/long cutoff (cutoff2)
-pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2) :pre
+pair_style spin/dipole/cut cutoff 
+pair_style spin/dipole/long cutoff
+pair_style spin/dipole/long/qsymp cutoff :pre
 
-cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units) :ulb,l
-cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units) :l
-flag_lj = {long} or {cut} or {off} :l
-  {long} = use long-range damping on dispersion 1/r^6 term
-  {cut} = use a cutoff on dispersion 1/r^6 term
-  {off} = omit disperion 1/r^6 term entirely :pre
-flag_coul = {long} or {off} :l
-  {long} = use long-range damping on Coulombic 1/r and point-dipole terms
-  {off} = omit Coulombic and point-dipole terms entirely :pre
+cutoff = global cutoff for Magnetic dipole energy and forces
+(optional) (distance units) :ulb,l
 :ule
 
 [Examples:]
 
-pair_style lj/cut/dipole/cut 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
+pair_style spin/dipole/cut 10.0
+pair_coeff * * 10.0 
+pair_coeff 2 3 8.0 :pre
 
-pair_style lj/sf/dipole/sf 9.0
+pair_style spin/dipole/long 9.0
 pair_coeff * * 1.0 1.0
 pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5
 pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 
-pair_style lj/cut/dipole/long 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
-
-pair_style lj/long/dipole/long long long 3.5 10.0
+pair_style spin/dipole/long/qsymp 10.0
 pair_coeff * * 1.0 1.0
 pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre
 
 [Description:]
 
-Style {lj/cut/dipole/cut} computes interactions between pairs of particles
-that each have a charge and/or a point dipole moment.  In addition to
-the usual Lennard-Jones interaction between the particles (Elj) the
-charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
-interactions are computed by these formulas for the energy (E), force
+Style {spin/dipole/cut} computes a short-range dipole-dipole
+interactions between pairs of magnetic particles that each 
+have a magnetic spin. 
+The magnetic dipole-dipole interactions are computed by the
+following formulas for the energy (E), force
 (F), and torque (T) between particles I and J.
 
 :c,image(Eqs/pair_dipole.jpg)
diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
new file mode 100644
index 0000000000..69231bb7ee
--- /dev/null
+++ b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
@@ -0,0 +1,15009 @@
+comment 1
+comment 2
+Converted by Ganga P Purja Pun using C++ code on Mon Nov  3 10:48:17 2014
+1 Fe
+5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00
+26 5.584700000000000e+01 2.855300000000000e+00 BCC
+  0.000000000000000e+00
+ -2.338738741480766e-02
+ -4.628214468925276e-02
+ -6.912258036387915e-02
+ -9.175603963501618e-02
+ -1.141497214000000e-01
+ -1.363388222824136e-01
+ -1.583226111166723e-01
+ -1.800965752913192e-01
+ -2.016645989796093e-01
+ -2.230289901000000e-01
+ -2.441907391820846e-01
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+ -2.859130554412839e-01
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diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat
new file mode 100644
index 0000000000..58134f2444
--- /dev/null
+++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat
@@ -0,0 +1,5 @@
+2.4824 0.01948336
+2.8665 0.01109
+4.0538 -0.0002176
+4.753 -0.001714
+4.965 -0.001986
diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py
new file mode 100644
index 0000000000..ccf84fc233
--- /dev/null
+++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py
@@ -0,0 +1,32 @@
+#Program fitting the exchange interaction
+#Model curve: Bethe-Slater function
+import numpy as np, pylab, tkinter
+import matplotlib.pyplot as plt
+from scipy.optimize import curve_fit
+from decimal import *
+
+print("Loop begin")
+
+#Definition of the Bethe-Slater function
+def func(x,a,b,c):
+    return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
+
+#Exchange coeff table (data to fit)
+rdata, Jdata = np.loadtxt('exchange_bcc_iron.dat', usecols=(0,1), unpack=True)
+plt.plot(rdata, Jdata, 'b-', label='data')
+
+#Perform the fit
+popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
+plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
+
+#Print the fitted params
+print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
+
+#Ploting the result
+plt.xlabel('r_ij')
+pylab.xlim([0,6.5])
+plt.ylabel('J_ij')
+plt.legend()
+plt.show()
+
+print("Loop end")
diff --git a/examples/SPIN/dipole_spin/fe_dd.dat b/examples/SPIN/dipole_spin/fe_dd.dat
new file mode 100644
index 0000000000..a4b4c9a0d7
--- /dev/null
+++ b/examples/SPIN/dipole_spin/fe_dd.dat
@@ -0,0 +1,19 @@
+            6            8
+ Optimal parameter set
+            1    4.100199340884814       F
+            2    1.565647547483517       F
+            1   0.9332056681088162       T    3.000000000000000     
+            2   -1.162558782567700       T    2.866666666666670     
+            3  -0.3502026949249225       T    2.733333333333330     
+            4   0.4287820835430028       T    2.600000000000000     
+            5    4.907925057809273       T    2.400000000000000     
+            6   -5.307049068415304       T    2.300000000000000     
+            1  -0.1960674387419232       F    4.100000000000000     
+            2   0.3687525935422963       F    3.800000000000000     
+            3   -1.505333614924853       F    3.500000000000000     
+            4    4.948907078156191       T    3.200000000000000     
+            5   -4.894613262753399       T    2.900000000000000     
+            6    3.468897724782442       T    2.600000000000000     
+            7   -1.792218099820337       T    2.400000000000000     
+            8    80.22069592246987       T    2.300000000000000     
+
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
new file mode 100644
index 0000000000..55bda10b3e
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
@@ -0,0 +1,59 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+pair_coeff      * * spin/dipole/cut 8.0
+
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_ewald b/examples/SPIN/dipole_spin/in.spin.iron_ewald
new file mode 100644
index 0000000000..d4703a2959
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_ewald
@@ -0,0 +1,60 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_pppm b/examples/SPIN/dipole_spin/in.spin.iron_pppm
new file mode 100644
index 0000000000..d4703a2959
--- /dev/null
+++ b/examples/SPIN/dipole_spin/in.spin.iron_pppm
@@ -0,0 +1,60 @@
+# bcc iron in a 3d periodic box
+
+clear 
+units 		metal
+atom_style 	spin
+
+dimension 	3
+boundary 	p p p
+
+# necessary for the serial algorithm (sametag)
+atom_modify 	map array 
+
+lattice 	bcc 2.8665
+region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
+create_box 	1 box
+create_atoms 	1 box
+
+# setting mass, mag. moments, and interactions for bcc iron
+
+mass		1 55.845
+set 		group all spin 2.2 -1.0 0.0 0.0
+velocity 	all create 100 4928459 rot yes dist gaussian
+
+pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
+pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
+neighbor 	0.1 bin
+neigh_modify 	every 10 check yes delay 20
+
+fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
+fix_modify 	1 energy yes
+fix 		2 all langevin/spin 0.0 0.0 21
+
+fix 		3 all nve/spin lattice yes
+timestep	0.0001
+
+# compute and output options
+
+compute 	out_mag    all spin
+compute 	out_pe     all pe
+compute 	out_ke     all ke
+compute 	out_temp   all temp
+
+variable 	magx      equal c_out_mag[1]
+variable 	magy      equal c_out_mag[2]
+variable 	magz      equal c_out_mag[3]
+variable 	magnorm   equal c_out_mag[4]
+variable 	emag      equal c_out_mag[5]
+variable 	tmag      equal c_out_mag[6]
+
+thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
+thermo          50
+
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+run 		2000
+# min_style 	spin
+# min_modify	alpha_damp 1.0 discrete_factor 10
+# minimize 	1.0e-16 1.0e-16 10000 10000
diff --git a/src/SPIN/pair_spin_dipole_cut.cpp b/src/SPIN/pair_spin_dipole_cut.cpp
index b8927d62e9..360e3c47de 100644
--- a/src/SPIN/pair_spin_dipole_cut.cpp
+++ b/src/SPIN/pair_spin_dipole_cut.cpp
@@ -25,8 +25,7 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-
-#include "pair_spin_dipolar_cut.h"
+#include "pair_spin_dipole_cut.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -34,7 +33,6 @@
 #include "neigh_request.h"
 #include "fix_nve_spin.h"
 #include "force.h"
-#include "kspace.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -45,17 +43,9 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
-#define EWALD_F   1.12837917
-#define EWALD_P   0.3275911
-#define A1        0.254829592
-#define A2       -0.284496736
-#define A3        1.421413741
-#define A4       -1.453152027
-#define A5        1.061405429
-
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarCut::PairSpinDipolarCut(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleCut::PairSpinDipoleCut(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -77,7 +67,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarCut::~PairSpinDipolarCut()
+PairSpinDipoleCut::~PairSpinDipoleCut()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -90,7 +80,7 @@ PairSpinDipolarCut::~PairSpinDipolarCut()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::settings(int narg, char **arg)
+void PairSpinDipoleCut::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -122,22 +112,18 @@ void PairSpinDipolarCut::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::coeff(int narg, char **arg)
+void PairSpinDipoleCut::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
-  // check if args correct
-
-  if (strcmp(arg[2],"long") != 0)
-    error->all(FLERR,"Incorrect args in pair_style command");
-  if (narg < 1 || narg > 4)
+  if (narg < 1 || narg > 3)
     error->all(FLERR,"Incorrect args in pair_style command");
   
   int ilo,ihi,jlo,jhi;
   force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
   force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
 
-  double spin_long_cut_one = force->numeric(FLERR,arg[3]);
+  double spin_long_cut_one = force->numeric(FLERR,arg[2]);
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
@@ -155,7 +141,7 @@ void PairSpinDipolarCut::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::init_style()
+void PairSpinDipoleCut::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -191,7 +177,7 @@ void PairSpinDipolarCut::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarCut::init_one(int i, int j)
+double PairSpinDipoleCut::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -204,7 +190,7 @@ double PairSpinDipolarCut::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarCut::extract(const char *str, int &dim)
+void *PairSpinDipoleCut::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -227,7 +213,7 @@ void *PairSpinDipolarCut::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute(int eflag, int vflag)
+void PairSpinDipoleCut::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double rinv,r2inv,r3inv,rsq;
@@ -338,7 +324,7 @@ void PairSpinDipolarCut::compute(int eflag, int vflag)
    removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleCut::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double rsq,rinv,r2inv,r3inv;
@@ -406,7 +392,7 @@ void PairSpinDipolarCut::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3], 
+void PairSpinDipoleCut::compute_dipolar(int i, int j, double eij[3], 
     double fmi[3], double spi[4], double spj[4], double r3inv)
 {
   double sjdotr;
@@ -426,7 +412,7 @@ void PairSpinDipolarCut::compute_dipolar(int i, int j, double eij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
+void PairSpinDipoleCut::compute_dipolar_mech(int i, int j, double eij[3],
     double fi[3], double spi[3], double spj[3], double r2inv)
 {
   double sisj,sieij,sjeij;
@@ -449,7 +435,7 @@ void PairSpinDipolarCut::compute_dipolar_mech(int i, int j, double eij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::allocate()
+void PairSpinDipoleCut::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -467,7 +453,7 @@ void PairSpinDipolarCut::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::write_restart(FILE *fp)
+void PairSpinDipoleCut::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -486,7 +472,7 @@ void PairSpinDipolarCut::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::read_restart(FILE *fp)
+void PairSpinDipoleCut::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -512,7 +498,7 @@ void PairSpinDipolarCut::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::write_restart_settings(FILE *fp)
+void PairSpinDipoleCut::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -522,7 +508,7 @@ void PairSpinDipolarCut::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarCut::read_restart_settings(FILE *fp)
+void PairSpinDipoleCut::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_cut.h b/src/SPIN/pair_spin_dipole_cut.h
index ac17ac2120..77e452b179 100644
--- a/src/SPIN/pair_spin_dipole_cut.h
+++ b/src/SPIN/pair_spin_dipole_cut.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/cut,PairSpinDipolarCut)
+PairStyle(spin/dipole/cut,PairSpinDipoleCut)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_CUT_H
-#define LMP_PAIR_SPIN_DIPOLAR_CUT_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_CUT_H
+#define LMP_PAIR_SPIN_DIPOLE_CUT_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarCut : public PairSpin {
+class PairSpinDipoleCut : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarCut(class LAMMPS *);
-  ~PairSpinDipolarCut();
+  PairSpinDipoleCut(class LAMMPS *);
+  ~PairSpinDipoleCut();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
diff --git a/src/SPIN/pair_spin_dipole_long.cpp b/src/SPIN/pair_spin_dipole_long.cpp
index ef79717f63..45f08955de 100644
--- a/src/SPIN/pair_spin_dipole_long.cpp
+++ b/src/SPIN/pair_spin_dipole_long.cpp
@@ -21,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_dipolar_long.h"
+#include "pair_spin_dipole_long.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -50,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarLong::PairSpinDipolarLong(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleLong::PairSpinDipoleLong(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -74,7 +74,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarLong::~PairSpinDipolarLong()
+PairSpinDipoleLong::~PairSpinDipoleLong()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -87,7 +87,7 @@ PairSpinDipolarLong::~PairSpinDipolarLong()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::settings(int narg, char **arg)
+void PairSpinDipoleLong::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -116,7 +116,7 @@ void PairSpinDipolarLong::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::coeff(int narg, char **arg)
+void PairSpinDipoleLong::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -149,7 +149,7 @@ void PairSpinDipolarLong::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::init_style()
+void PairSpinDipoleLong::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -196,7 +196,7 @@ void PairSpinDipolarLong::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarLong::init_one(int i, int j)
+double PairSpinDipoleLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -209,7 +209,7 @@ double PairSpinDipolarLong::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarLong::extract(const char *str, int &dim)
+void *PairSpinDipoleLong::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -232,7 +232,7 @@ void *PairSpinDipolarLong::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute(int eflag, int vflag)
+void PairSpinDipoleLong::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -366,7 +366,7 @@ void PairSpinDipolarLong::compute(int eflag, int vflag)
    update the pair interaction fmi acting on the spin ii
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleLong::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -463,7 +463,7 @@ void PairSpinDipolarLong::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long(int i, int j, double eij[3], 
+void PairSpinDipoleLong::compute_long(int i, int j, double eij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjeij,pre;
@@ -486,7 +486,7 @@ void PairSpinDipolarLong::compute_long(int i, int j, double eij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::compute_long_mech(int i, int j, double eij[3],
+void PairSpinDipoleLong::compute_long_mech(int i, int j, double eij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sisj,sieij,sjeij,b2,b3;
@@ -514,7 +514,7 @@ void PairSpinDipolarLong::compute_long_mech(int i, int j, double eij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::allocate()
+void PairSpinDipoleLong::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -532,7 +532,7 @@ void PairSpinDipolarLong::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::write_restart(FILE *fp)
+void PairSpinDipoleLong::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -551,7 +551,7 @@ void PairSpinDipolarLong::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::read_restart(FILE *fp)
+void PairSpinDipoleLong::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -577,7 +577,7 @@ void PairSpinDipolarLong::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::write_restart_settings(FILE *fp)
+void PairSpinDipoleLong::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -587,7 +587,7 @@ void PairSpinDipolarLong::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLong::read_restart_settings(FILE *fp)
+void PairSpinDipoleLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_long.h b/src/SPIN/pair_spin_dipole_long.h
index 191e983328..d3f9857716 100644
--- a/src/SPIN/pair_spin_dipole_long.h
+++ b/src/SPIN/pair_spin_dipole_long.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/long,PairSpinDipolarLong)
+PairStyle(spin/dipole/long,PairSpinDipoleLong)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_H
-#define LMP_PAIR_SPIN_DIPOLAR_LONG_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_LONG_H
+#define LMP_PAIR_SPIN_DIPOLE_LONG_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarLong : public PairSpin {
+class PairSpinDipoleLong : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarLong(class LAMMPS *);
-  ~PairSpinDipolarLong();
+  PairSpinDipoleLong(class LAMMPS *);
+  ~PairSpinDipoleLong();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.cpp b/src/SPIN/pair_spin_dipole_long_qsymp.cpp
index 4b07b540bc..b77c3cb80a 100644
--- a/src/SPIN/pair_spin_dipole_long_qsymp.cpp
+++ b/src/SPIN/pair_spin_dipole_long_qsymp.cpp
@@ -21,7 +21,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "pair_spin_dipolar_long_qsymp.h"
+#include "pair_spin_dipole_long_qsymp.h"
 #include "atom.h"
 #include "comm.h"
 #include "neighbor.h"
@@ -50,7 +50,7 @@ using namespace MathConst;
 
 /* ---------------------------------------------------------------------- */
 
-PairSpinDipolarLongQsymp::PairSpinDipolarLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
+PairSpinDipoleLongQsymp::PairSpinDipoleLongQsymp(LAMMPS *lmp) : PairSpin(lmp),
 lockfixnvespin(NULL)
 {
   single_enable = 0;
@@ -75,7 +75,7 @@ lockfixnvespin(NULL)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairSpinDipolarLongQsymp::~PairSpinDipolarLongQsymp()
+PairSpinDipoleLongQsymp::~PairSpinDipoleLongQsymp()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -88,7 +88,7 @@ PairSpinDipolarLongQsymp::~PairSpinDipolarLongQsymp()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::settings(int narg, char **arg)
+void PairSpinDipoleLongQsymp::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2)
     error->all(FLERR,"Incorrect args in pair_style command");
@@ -117,7 +117,7 @@ void PairSpinDipolarLongQsymp::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::coeff(int narg, char **arg)
+void PairSpinDipoleLongQsymp::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
   
@@ -150,7 +150,7 @@ void PairSpinDipolarLongQsymp::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::init_style()
+void PairSpinDipoleLongQsymp::init_style()
 {
   if (!atom->sp_flag)
     error->all(FLERR,"Pair spin requires atom/spin style");
@@ -193,7 +193,7 @@ void PairSpinDipolarLongQsymp::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairSpinDipolarLongQsymp::init_one(int i, int j)
+double PairSpinDipoleLongQsymp::init_one(int i, int j)
 {
   if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
   
@@ -206,7 +206,7 @@ double PairSpinDipolarLongQsymp::init_one(int i, int j)
    extract the larger cutoff if "cut" or "cut_coul"
 ------------------------------------------------------------------------- */
 
-void *PairSpinDipolarLongQsymp::extract(const char *str, int &dim)
+void *PairSpinDipoleLongQsymp::extract(const char *str, int &dim)
 {
   if (strcmp(str,"cut") == 0) {
     dim = 0;
@@ -229,7 +229,7 @@ void *PairSpinDipolarLongQsymp::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute(int eflag, int vflag)
+void PairSpinDipoleLongQsymp::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;  
   double r,rinv,r2inv,rsq;
@@ -390,7 +390,7 @@ void PairSpinDipolarLongQsymp::compute(int eflag, int vflag)
    removing erf(r)/r (for r in [0,rc]) from the kspace force
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_single_pair(int ii, double fmi[3])
+void PairSpinDipoleLongQsymp::compute_single_pair(int ii, double fmi[3])
 {
   int i,j,jj,jnum,itype,jtype;  
   double rinv,r2inv,r3inv,rsq;
@@ -470,7 +470,7 @@ void PairSpinDipolarLongQsymp::compute_single_pair(int ii, double fmi[3])
    compute dipolar interaction between spins i and j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_long(int i, int j, double rij[3], 
+void PairSpinDipoleLongQsymp::compute_long(int i, int j, double rij[3], 
     double bij[4], double fmi[3], double spi[4], double spj[4])
 {
   double sjdotr;
@@ -492,7 +492,7 @@ void PairSpinDipolarLongQsymp::compute_long(int i, int j, double rij[3],
    atom i and atom j
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::compute_long_mech(int i, int j, double rij[3],
+void PairSpinDipoleLongQsymp::compute_long_mech(int i, int j, double rij[3],
     double bij[4], double fi[3], double spi[3], double spj[3])
 {
   double sdots,sidotr,sjdotr,b2,b3;
@@ -522,7 +522,7 @@ void PairSpinDipolarLongQsymp::compute_long_mech(int i, int j, double rij[3],
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::allocate()
+void PairSpinDipoleLongQsymp::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -540,7 +540,7 @@ void PairSpinDipolarLongQsymp::allocate()
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::write_restart(FILE *fp)
+void PairSpinDipoleLongQsymp::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -559,7 +559,7 @@ void PairSpinDipolarLongQsymp::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::read_restart(FILE *fp)
+void PairSpinDipoleLongQsymp::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
 
@@ -585,7 +585,7 @@ void PairSpinDipolarLongQsymp::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::write_restart_settings(FILE *fp)
+void PairSpinDipoleLongQsymp::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_spin_long_global,sizeof(double),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
@@ -595,7 +595,7 @@ void PairSpinDipolarLongQsymp::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairSpinDipolarLongQsymp::read_restart_settings(FILE *fp)
+void PairSpinDipoleLongQsymp::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     fread(&cut_spin_long_global,sizeof(double),1,fp);
diff --git a/src/SPIN/pair_spin_dipole_long_qsymp.h b/src/SPIN/pair_spin_dipole_long_qsymp.h
index 28867b5229..fb5915daa2 100644
--- a/src/SPIN/pair_spin_dipole_long_qsymp.h
+++ b/src/SPIN/pair_spin_dipole_long_qsymp.h
@@ -13,24 +13,24 @@
 
 #ifdef PAIR_CLASS
 
-PairStyle(spin/dipolar/long/qsymp,PairSpinDipolarLongQsymp)
+PairStyle(spin/dipole/long/qsymp,PairSpinDipoleLongQsymp)
 
 #else
 
-#ifndef LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
-#define LMP_PAIR_SPIN_DIPOLAR_LONG_QSYMP_H
+#ifndef LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
+#define LMP_PAIR_SPIN_DIPOLE_LONG_QSYMP_H
 
 #include "pair_spin.h"
 
 namespace LAMMPS_NS {
 
-class PairSpinDipolarLongQsymp : public PairSpin {
+class PairSpinDipoleLongQsymp : public PairSpin {
  public:
   double cut_coul;
   double **sigma;
 
-  PairSpinDipolarLongQsymp(class LAMMPS *);
-  ~PairSpinDipolarLongQsymp();
+  PairSpinDipoleLongQsymp(class LAMMPS *);
+  virtual  ~PairSpinDipoleLongQsymp();
   void settings(int, char **);
   void coeff(int, char **);
   double init_one(int, int);

From 27a2d0cbd4eaef91226d73fb697d24532dc4c039 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 May 2019 08:55:03 -0400
Subject: [PATCH 160/311] add option to restrict coordination number by group

---
 doc/src/compute_coord_atom.txt | 19 ++++++++++++-----
 src/compute_coord_atom.cpp     | 39 ++++++++++++++++++++++++----------
 src/compute_coord_atom.h       |  3 +++
 3 files changed, 45 insertions(+), 16 deletions(-)

diff --git a/doc/src/compute_coord_atom.txt b/doc/src/compute_coord_atom.txt
index ddc4cc82d3..893efc6cf6 100644
--- a/doc/src/compute_coord_atom.txt
+++ b/doc/src/compute_coord_atom.txt
@@ -15,8 +15,9 @@ compute ID group-ID coord/atom cstyle args ... :pre
 ID, group-ID are documented in "compute"_compute.html command :ulb,l
 coord/atom = style name of this compute command :l
 cstyle = {cutoff} or {orientorder} :l
-  {cutoff} args = cutoff typeN
+  {cutoff} args = cutoff \[group group2-ID\] typeN
     cutoff = distance within which to count coordination neighbors (distance units)
+    group {group2-ID} = select group-ID to restrict which atoms to cound for coordination number (optional)
     typeN = atom type for Nth coordination count (see asterisk form below)
   {orientorder} args = orientorderID threshold
     orientorderID = ID of an orientorder/atom compute
@@ -28,6 +29,7 @@ cstyle = {cutoff} or {orientorder} :l
 compute 1 all coord/atom cutoff 2.0
 compute 1 all coord/atom cutoff 6.0 1 2
 compute 1 all coord/atom cutoff 6.0 2*4 5*8 *
+compute 1 solute coord/atom cutoff 2.0 group solvent
 compute 1 all coord/atom orientorder 2 0.5 :pre
 
 [Description:]
@@ -38,9 +40,14 @@ meaning of the resulting value depend on the {cstyle} keyword used.
 
 The {cutoff} cstyle calculates one or more traditional coordination
 numbers for each atom.  A coordination number is defined as the number
-of neighbor atoms with specified atom type(s) that are within the
-specified cutoff distance from the central atom.  Atoms not in the
-specified group are included in the coordination number tally.
+of neighbor atoms with specified atom type(s), and optionally within
+the specified group, that are within the specified cutoff distance from
+the central atom. The compute group selects only the central atoms; all
+neighboring atoms, unless selected by type, type range, or group option,
+are included in the coordinations number tally.
+
+The optional {group} keyword allows to specify from which group atoms
+contribute to the coordination number. Default setting is group 'all'. 
 
 The {typeN} keywords allow specification of which atom types
 contribute to each coordination number.  One coordination number is
@@ -122,7 +129,9 @@ explained above.
 "compute cluster/atom"_compute_cluster_atom.html
 "compute orientorder/atom"_compute_orientorder_atom.html
 
-[Default:] none
+[Default:]
+
+group = all
 
 :line
 
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 33b318ea17..021d092bc4 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -25,6 +25,7 @@
 #include "force.h"
 #include "pair.h"
 #include "comm.h"
+#include "group.h"
 #include "memory.h"
 #include "error.h"
 
@@ -37,10 +38,12 @@ using namespace LAMMPS_NS;
 ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
   typelo(NULL), typehi(NULL), cvec(NULL), carray(NULL),
-  id_orientorder(NULL), normv(NULL)
+  group2(NULL), id_orientorder(NULL), normv(NULL)
 {
   if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command");
 
+  jgroup = group->find("all");
+  jgroupbit = group->bitmask[jgroup];
   cstyle = NONE;
 
   if (strcmp(arg[3],"cutoff") == 0) {
@@ -48,18 +51,29 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
     double cutoff = force->numeric(FLERR,arg[4]);
     cutsq = cutoff*cutoff;
 
-    ncol = narg-5 + 1;
+    int iarg = 5;
+    if ((narg > 6) && (strcmp(arg[5],"group") == 0)) {
+      int len = strlen(arg[6])+1;
+      group2 = new char[len];
+      strcpy(group2,arg[6]);
+      iarg += 2;
+      jgroup = group->find(group2);
+      if (jgroup == -1)
+        error->all(FLERR,"Compute coord/atom group2 ID does not exist");
+      jgroupbit = group->bitmask[jgroup];
+    }
+
+    ncol = narg-iarg + 1;
     int ntypes = atom->ntypes;
     typelo = new int[ncol];
     typehi = new int[ncol];
 
-    if (narg == 5) {
+    if (narg == iarg) {
       ncol = 1;
       typelo[0] = 1;
       typehi[0] = ntypes;
     } else {
       ncol = 0;
-      int iarg = 5;
       while (iarg < narg) {
         force->bounds(FLERR,arg[iarg],ntypes,typelo[ncol],typehi[ncol]);
         if (typelo[ncol] > typehi[ncol])
@@ -106,6 +120,7 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeCoordAtom::~ComputeCoordAtom()
 {
+  delete [] group2;
   delete [] typelo;
   delete [] typehi;
   memory->destroy(cvec);
@@ -229,13 +244,15 @@ void ComputeCoordAtom::compute_peratom()
             j = jlist[jj];
             j &= NEIGHMASK;
 
-            jtype = type[j];
-            delx = xtmp - x[j][0];
-            dely = ytmp - x[j][1];
-            delz = ztmp - x[j][2];
-            rsq = delx*delx + dely*dely + delz*delz;
-            if (rsq < cutsq && jtype >= typelo[0] && jtype <= typehi[0])
-              n++;
+            if (mask[j] & jgroupbit) {
+              jtype = type[j];
+              delx = xtmp - x[j][0];
+              dely = ytmp - x[j][1];
+              delz = ztmp - x[j][2];
+              rsq = delx*delx + dely*dely + delz*delz;
+              if (rsq < cutsq && jtype >= typelo[0] && jtype <= typehi[0])
+                n++;
+            }
           }
 
           cvec[i] = n;
diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h
index 2bbc1b6720..0c1cc90f84 100644
--- a/src/compute_coord_atom.h
+++ b/src/compute_coord_atom.h
@@ -45,6 +45,9 @@ class ComputeCoordAtom : public Compute {
   double *cvec;
   double **carray;
 
+  char *group2;
+  int jgroup,jgroupbit;
+
   class ComputeOrientOrderAtom *c_orientorder;
   char *id_orientorder;
   double threshold;

From fb8d31422d2a41f596489e088b753610d4a8c8b2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 16 May 2019 09:06:17 -0400
Subject: [PATCH 161/311] fix typo

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

diff --git a/doc/src/compute_coord_atom.txt b/doc/src/compute_coord_atom.txt
index 893efc6cf6..01901ff77b 100644
--- a/doc/src/compute_coord_atom.txt
+++ b/doc/src/compute_coord_atom.txt
@@ -44,7 +44,7 @@ of neighbor atoms with specified atom type(s), and optionally within
 the specified group, that are within the specified cutoff distance from
 the central atom. The compute group selects only the central atoms; all
 neighboring atoms, unless selected by type, type range, or group option,
-are included in the coordinations number tally.
+are included in the coordination number tally.
 
 The optional {group} keyword allows to specify from which group atoms
 contribute to the coordination number. Default setting is group 'all'. 

From 5b71b3fc57f8cc9bd935202f35db0538006e37e9 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 21:51:24 -0600
Subject: [PATCH 162/311] Added bispectrum compute

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

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

From 51a6bfd579722cce8bc8f00de63ba08ff37ca9e4 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 22:01:45 -0600
Subject: [PATCH 163/311] Added bispectrum compute

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

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

From 803e0631c5e51ed5bdacebb6dbec9e5118d36954 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 16 May 2019 22:11:06 -0600
Subject: [PATCH 164/311] Added bispectrum compute

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

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

From c7eb9a86262b1553a10cddef98982580f9b31b82 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 17 May 2019 15:25:25 -0400
Subject: [PATCH 165/311] there really isn't a problem with calling this
 compute multiple times

---
 src/compute_coord_atom.cpp | 6 ------
 src/compute_coord_atom.h   | 4 ----
 2 files changed, 10 deletions(-)

diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 021d092bc4..54f4c70c71 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -158,12 +158,6 @@ void ComputeCoordAtom::init()
   neighbor->requests[irequest]->half = 0;
   neighbor->requests[irequest]->full = 1;
   neighbor->requests[irequest]->occasional = 1;
-
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"coord/atom") == 0) count++;
-  if (count > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute coord/atom");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_coord_atom.h b/src/compute_coord_atom.h
index 0c1cc90f84..2a54613cc6 100644
--- a/src/compute_coord_atom.h
+++ b/src/compute_coord_atom.h
@@ -97,8 +97,4 @@ E: Compute coord/atom cutoff is longer than pairwise cutoff
 Cannot compute coordination at distances longer than the pair cutoff,
 since those atoms are not in the neighbor list.
 
-W: More than one compute coord/atom
-
-It is not efficient to use compute coord/atom more than once.
-
 */

From fbb78e7b78a38a1734bc0abd37e0e3000fe07588 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 17 May 2019 15:04:14 -0600
Subject: [PATCH 166/311] Commit JT 051719 - removed qsymp pair style - cleaned
 doc (pair/spin/diole and kspace_style) - cleaned kspace .cpp/h files

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

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

From 35bb2ac2a30095e9a3e621cf21fb898ed9742535 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 09:25:20 -0400
Subject: [PATCH 167/311] fix typo

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

diff --git a/doc/src/compute_coord_atom.txt b/doc/src/compute_coord_atom.txt
index 01901ff77b..af0be4be56 100644
--- a/doc/src/compute_coord_atom.txt
+++ b/doc/src/compute_coord_atom.txt
@@ -17,7 +17,7 @@ coord/atom = style name of this compute command :l
 cstyle = {cutoff} or {orientorder} :l
   {cutoff} args = cutoff \[group group2-ID\] typeN
     cutoff = distance within which to count coordination neighbors (distance units)
-    group {group2-ID} = select group-ID to restrict which atoms to cound for coordination number (optional)
+    group {group2-ID} = select group-ID to restrict which atoms to consider for coordination number (optional)
     typeN = atom type for Nth coordination count (see asterisk form below)
   {orientorder} args = orientorderID threshold
     orientorderID = ID of an orientorder/atom compute

From 601746b565a447508c91d24eb4ef2ad9488b9f32 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 13:09:25 -0400
Subject: [PATCH 168/311] restore lost changes to fix gpu from upstream

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

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

From dc8b43a95fe04a5077bb513399422000b9255b9e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 15:16:10 -0400
Subject: [PATCH 169/311] update docs and sources and for changes in this
 branch

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

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

From e3823a521c6b5d260399b4fd1e93478a9b96190f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 15:36:13 -0400
Subject: [PATCH 170/311] remove leftover references to removed MEAM package

---
 doc/src/Build_extras.txt  | 44 ---------------------------------------
 doc/src/Build_package.txt |  1 -
 2 files changed, 45 deletions(-)

diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt
index 3b9da2db39..3fc23c5618 100644
--- a/doc/src/Build_extras.txt
+++ b/doc/src/Build_extras.txt
@@ -30,7 +30,6 @@ This is the list of packages that may require additional steps.
 "KIM"_#kim,
 "KOKKOS"_#kokkos,
 "LATTE"_#latte,
-"MEAM"_#meam,
 "MESSAGE"_#message,
 "MSCG"_#mscg,
 "OPT"_#opt,
@@ -351,49 +350,6 @@ the compiler you use on your system to build LATTE.
 
 :line
 
-MEAM package :h4,link(meam)
-
-NOTE: the use of the MEAM package is discouraged, as it has been
-superseded by the USER-MEAMC package, which is a direct translation of
-the Fortran code in the MEAM library to C++. The code in USER-MEAMC
-should be functionally equivalent to the MEAM package, fully supports
-use of "pair_style hybrid"_pair_hybrid.html (the MEAM package does
-not), and has optimizations that make it significantly faster than the
-MEAM package.
-
-[CMake build]:
-
-No additional settings are needed besides "-D PKG_MEAM=yes".
-
-[Traditional make]:
-
-Before building LAMMPS, you must build the MEAM library in lib/meam.
-You can build the MEAM library manually if you prefer; follow the
-instructions in lib/meam/README.  You can also do it in one step from
-the lammps/src dir, using a command like these, which simply invoke
-the lib/meam/Install.py script with the specified args:
-
-make lib-meam                  # print help message
-make lib-meam args="-m mpi"    # build with default Fortran compiler compatible with your MPI library
-make lib-meam args="-m serial" # build with compiler compatible with "make serial" (GNU Fortran)
-make lib-meam args="-m ifort"  # build with Intel Fortran compiler using Makefile.ifort :pre
-
-NOTE: You should test building the MEAM library with both the Intel
-and GNU compilers to see if a simulation runs faster with one versus
-the other on your system.
-
-The build should produce two files: lib/meam/libmeam.a and
-lib/meam/Makefile.lammps.  The latter is copied from an existing
-Makefile.lammps.* and has settings needed to link C++ (LAMMPS) with
-Fortran (MEAM library).  Typically the two compilers used for LAMMPS
-and the MEAM library need to be consistent (e.g. both Intel or both
-GNU compilers).  If necessary, you can edit/create a new
-lib/meam/Makefile.machine file for your system, which should define an
-EXTRAMAKE variable to specify a corresponding Makefile.lammps.machine
-file.
-
-:line
-
 MESSAGE package :h4,link(message)
 
 This package can optionally include support for messaging via sockets,
diff --git a/doc/src/Build_package.txt b/doc/src/Build_package.txt
index 401f53f638..869175e160 100644
--- a/doc/src/Build_package.txt
+++ b/doc/src/Build_package.txt
@@ -41,7 +41,6 @@ packages:
 "KIM"_Build_extras.html#kim,
 "KOKKOS"_Build_extras.html#kokkos,
 "LATTE"_Build_extras.html#latte,
-"MEAM"_Build_extras.html#meam,
 "MESSAGE"_Build_extras.html#message,
 "MSCG"_Build_extras.html#mscg,
 "OPT"_Build_extras.html#opt,

From 50082c287d181b6b34165a9a9542ef80e8a90471 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sat, 18 May 2019 15:41:38 -0400
Subject: [PATCH 171/311] sphinxcontrib-spelling has been updated for Sphinx
 2.x. remove enforcing to use old version

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

diff --git a/doc/Makefile b/doc/Makefile
index fa60aa3698..5c679440b8 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -211,7 +211,7 @@ $(VENV):
 	@( \
 		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
 		. $(VENV)/bin/activate; \
-		pip install Sphinx==1.7.6; \
+		pip install Sphinx; \
 		deactivate;\
 	)
 

From 10419345682dfdf224c3cf8833a2ae3a346b7f9f Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 20 May 2019 10:01:40 -0600
Subject: [PATCH 172/311] Fix bug in pair_eam_alloy_kokkos and
 pair_eam_fs_kokkos

---
 src/KOKKOS/pair_eam_alloy_kokkos.cpp | 4 ++--
 src/KOKKOS/pair_eam_fs_kokkos.cpp    | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index b580f00ed0..b5442c0d29 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -569,13 +569,13 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyKernelA<NEIGHFLAG
                   d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
       if (NEWTON_PAIR || j < nlocal) {
         const int d_type2rhor_ij = d_type2rhor(itype,jtype);
-        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +
+       a_rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +
                     d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);
       }
     }
 
   }
-  rho[i] += rhotmp;
+  a_rho[i] += rhotmp;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 1b1ec5c31e..16701febd6 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -569,13 +569,13 @@ void PairEAMFSKokkos<DeviceType>::operator()(TagPairEAMFSKernelA<NEIGHFLAG,NEWTO
                   d_rhor_spline(d_type2rhor_ji,m,5))*p + d_rhor_spline(d_type2rhor_ji,m,6);
       if (NEWTON_PAIR || j < nlocal) {
         const int d_type2rhor_ij = d_type2rhor(itype,jtype);
-        rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +
+       a_rho[j] += ((d_rhor_spline(d_type2rhor_ij,m,3)*p + d_rhor_spline(d_type2rhor_ij,m,4))*p +
                     d_rhor_spline(d_type2rhor_ij,m,5))*p + d_rhor_spline(d_type2rhor_ij,m,6);
       }
     }
 
   }
-  rho[i] += rhotmp;
+  a_rho[i] += rhotmp;
 }
 
 /* ---------------------------------------------------------------------- */

From 55116db8fb7778a5aad782dccbf1e51f6416a8d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 14:15:04 -0400
Subject: [PATCH 173/311] avoid segfault and print more meaningful error
 message with empty lines in coeff sections

---
 doc/src/Errors_messages.txt | 20 ++++++++++----------
 src/read_data.cpp           | 20 ++++++++++++++------
 src/read_data.h             | 20 ++++++++++----------
 3 files changed, 34 insertions(+), 26 deletions(-)

diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt
index fb5003e602..4f3bbe8c24 100644
--- a/doc/src/Errors_messages.txt
+++ b/doc/src/Errors_messages.txt
@@ -9990,25 +9990,25 @@ quote. :dd
 
 Self-explanatory. :dd
 
-{Unexpected end of AngleCoeffs section} :dt
+{Unexpected empty line in AngleCoeffs section} :dt
 
-Read a blank line. :dd
+Read a blank line where there should be coefficient data. :dd
 
-{Unexpected end of BondCoeffs section} :dt
+{Unexpected empty line in BondCoeffs section} :dt
 
-Read a blank line. :dd
+Read a blank line where there should be coefficient data. :dd
 
-{Unexpected end of DihedralCoeffs section} :dt
+{Unexpected empty line in DihedralCoeffs section} :dt
 
-Read a blank line. :dd
+Read a blank line where there should be coefficient data. :dd
 
-{Unexpected end of ImproperCoeffs section} :dt
+{Unexpected empty line in ImproperCoeffs section} :dt
 
-Read a blank line. :dd
+Read a blank line where there should be coefficient data. :dd
 
-{Unexpected end of PairCoeffs section} :dt
+{Unexpected empty line in PairCoeffs section} :dt
 
-Read a blank line. :dd
+Read a blank line where there should be coefficient data. :dd
 
 {Unexpected end of custom file} :dt
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index e2efbaaefa..e70a526c38 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1768,7 +1768,8 @@ void ReadData::paircoeffs()
     next = strchr(buf,'\n');
     *next = '\0';
     parse_coeffs(buf,NULL,1,2,toffset);
-    if (narg == 0) error->all(FLERR,"Unexpected end of PairCoeffs section");
+    if (narg == 0)
+      error->all(FLERR,"Unexpected empty line in PairCoeffs section");
     force->pair->coeff(narg,arg);
     buf = next + 1;
   }
@@ -1794,7 +1795,8 @@ void ReadData::pairIJcoeffs()
       next = strchr(buf,'\n');
       *next = '\0';
       parse_coeffs(buf,NULL,0,2,toffset);
-      if (narg == 0) error->all(FLERR,"Unexpected end of PairCoeffs section");
+      if (narg == 0)
+        error->all(FLERR,"Unexpected empty line in PairCoeffs section");
       force->pair->coeff(narg,arg);
       buf = next + 1;
     }
@@ -1818,7 +1820,8 @@ void ReadData::bondcoeffs()
     next = strchr(buf,'\n');
     *next = '\0';
     parse_coeffs(buf,NULL,0,1,boffset);
-    if (narg == 0) error->all(FLERR,"Unexpected end of BondCoeffs section");
+    if (narg == 0)
+      error->all(FLERR,"Unexpected empty line in BondCoeffs section");
     force->bond->coeff(narg,arg);
     buf = next + 1;
   }
@@ -1844,7 +1847,7 @@ void ReadData::anglecoeffs(int which)
     if (which == 0) parse_coeffs(buf,NULL,0,1,aoffset);
     else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
     else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
-    if (narg == 0) error->all(FLERR,"Unexpected end of AngleCoeffs section");
+    if (narg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
     force->angle->coeff(narg,arg);
     buf = next + 1;
   }
@@ -1873,7 +1876,8 @@ void ReadData::dihedralcoeffs(int which)
     else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
     else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
     else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (narg == 0) error->all(FLERR,"Unexpected end of DihedralCoeffs section");
+    if (narg == 0)
+      error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
     force->dihedral->coeff(narg,arg);
     buf = next + 1;
   }
@@ -1898,7 +1902,7 @@ void ReadData::impropercoeffs(int which)
     *next = '\0';
     if (which == 0) parse_coeffs(buf,NULL,0,1,ioffset);
     else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (narg == 0) error->all(FLERR,"Unexpected end of ImproperCoeffs section");
+    if (narg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
     force->improper->coeff(narg,arg);
     buf = next + 1;
   }
@@ -2092,6 +2096,10 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
     word = strtok(NULL," \t\n\r\f");
   }
 
+  // to avoid segfaults on empty lines
+
+  if (narg == 0) return;
+  
   if (noffset) {
     int value = force->inumeric(FLERR,arg[0]);
     sprintf(argoffset1,"%d",value+offset);
diff --git a/src/read_data.h b/src/read_data.h
index 7d011c710a..26ab6ff381 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -533,25 +533,25 @@ E: Too many lines in one body in data file - boost MAXBODY
 MAXBODY is a setting at the top of the src/read_data.cpp file.
 Set it larger and re-compile the code.
 
-E: Unexpected end of PairCoeffs section
+E: Unexpected empty line in PairCoeffs section
 
-Read a blank line.
+Read a blank line where there should be coefficient data.
 
-E: Unexpected end of BondCoeffs section
+E: Unexpected empty line in BondCoeffs section
 
-Read a blank line.
+Read a blank line where there should be coefficient data.
 
-E: Unexpected end of AngleCoeffs section
+E: Unexpected empty line in AngleCoeffs section
 
-Read a blank line.
+Read a blank line where there should be coefficient data.
 
-E: Unexpected end of DihedralCoeffs section
+E: Unexpected empty line in DihedralCoeffs section
 
-Read a blank line.
+Read a blank line where there should be coefficient data.
 
-E: Unexpected end of ImproperCoeffs section
+E: Unexpected empty line in ImproperCoeffs section
 
-Read a blank line.
+Read a blank line where there should be coefficient data.
 
 E: Cannot open gzipped file
 

From 0349e9fee9edb4a3261c0153b5855dda31637ba9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 15:08:33 -0400
Subject: [PATCH 174/311] update/correct list of example folders

---
 doc/src/Examples.txt | 10 +++++++++-
 examples/HEAT/README |  2 +-
 examples/README      | 27 +++++++++++++--------------
 3 files changed, 23 insertions(+), 16 deletions(-)

diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt
index daf9966155..fcf01de383 100644
--- a/doc/src/Examples.txt
+++ b/doc/src/Examples.txt
@@ -52,13 +52,14 @@ Lowercase directories :h4
 
 accelerate: run with various acceleration options (OpenMP, GPU, Phi)
 airebo:   polyethylene with AIREBO potential
+atm:      Axilrod-Teller-Muto potential example
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
 cmap:     CMAP 5-body contributions to CHARMM force field
 colloid:  big colloid particles in a small particle solvent, 2d system
 comb:     models using the COMB potential
-coreshell: core/shell model using CORESHELL package
 controller: use of fix controller as a thermostat
+coreshell: core/shell model using CORESHELL package
 crack:    crack propagation in a 2d solid
 deposit:  deposit atoms and molecules on a surface
 dipole:   point dipolar particles, 2d system
@@ -70,10 +71,13 @@ friction: frictional contact of spherical asperities between 2d surfaces
 gcmc:     Grand Canonical Monte Carlo (GCMC) via the fix gcmc command
 granregion: use of fix wall/region/gran as boundary on granular particles
 hugoniostat: Hugoniostat shock dynamics
+hyper:    global and local hyperdynamics of diffusion on Pt surface
 indent:   spherical indenter into a 2d solid
 kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
+latte:    examples for using fix latte for DFTB via the LATTE library
 meam:     MEAM test for SiC and shear (same as shear examples)
 melt:     rapid melt of 3d LJ system
+message:  demos for LAMMPS client/server coupling with the MESSAGE package
 micelle:  self-assembly of small lipid-like molecules into 2d bilayers
 min:      energy minimization of 2d LJ melt
 mscg:     parameterize a multi-scale coarse-graining (MSCG) model
@@ -88,6 +92,7 @@ pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
 python:   using embedded Python in a LAMMPS input script
 qeq:      use of the QEQ package for charge equilibration
+rdf-adf:  computing radial and angle distribution functions for water
 reax:     RDX and TATB models using the ReaxFF
 rigid:    rigid bodies modeled as independent or coupled
 shear:    sideways shear applied to 2d solid, with and without a void
@@ -95,6 +100,7 @@ snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
 srd:      stochastic rotation dynamics (SRD) particles as solvent
 streitz:  use of Streitz/Mintmire potential with charge equilibration
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
+threebody: regression test input for a variety of manybody potentials
 vashishta: use of the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command :tb(s=:)
 
@@ -131,8 +137,10 @@ COUPLE: examples of how to use LAMMPS as a library
 DIFFUSE: compute diffusion coefficients via several methods
 ELASTIC: compute elastic constants at zero temperature
 ELASTIC_T: compute elastic constants at finite temperature
+HEAT: compute thermal conductivity for LJ and water via fix ehex
 KAPPA: compute thermal conductivity via several methods
 MC: using LAMMPS in a Monte Carlo mode to relax the energy of a system
+SPIN: examples for features of the SPIN package
 USER: examples for USER packages and USER-contributed commands
 VISCOSITY: compute viscosity via several methods :tb(s=:)
 
diff --git a/examples/HEAT/README b/examples/HEAT/README
index b827838091..89ad04398f 100644
--- a/examples/HEAT/README
+++ b/examples/HEAT/README
@@ -1,6 +1,6 @@
 This directory contains 4 input scripts for carrying out NEMD
 simulations of thermal gradients for a Lennard-Jones fluid and SPC/E
-water using the HEX/a (fix heat) and eHEX/a (fix ehex) algorithms.
+water using the HEX/a (fix ehex w/ hex option) and eHEX/a (fix ehex) algorithms.
 
 All input scripts are part of the supplementary (open access) material
 supporting the publication of Wirnsberger et al. [J. Chem. Phys. 143,
diff --git a/examples/README b/examples/README
index e03dacec82..dbfdb3363b 100644
--- a/examples/README
+++ b/examples/README
@@ -64,37 +64,37 @@ balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
 cmap:     CMAP 5-body contributions to CHARMM force field
 colloid:  big colloid particles in a small particle solvent, 2d system
-comb:	  models using the COMB potential
+comb:     models using the COMB potential
 coreshell: adiabatic core/shell model
 controller: use of fix controller as a thermostat
-crack:	  crack propagation in a 2d solid
+crack:    crack propagation in a 2d solid
 deposit:  deposition of atoms and molecules onto a 3d substrate
 dipole:   point dipolar particles, 2d system
 dreiding: methanol via Dreiding FF
 eim:      NaCl using the EIM potential
 ellipse:  ellipsoidal particles in spherical solvent, 2d system
-flow:	  Couette and Poiseuille flow in a 2d channel
+flow:     Couette and Poiseuille flow in a 2d channel
 friction: frictional contact of spherical asperities between 2d surfaces
 gcmc:     Grand Canonical Monte Carlo (GCMC) via the fix gcmc command
 granregion: use of fix wall/region/gran as boundary on granular particles
 hugoniostat: Hugoniostat shock dynamics
 hyper:    global and local hyperdynamics of diffusion on Pt surface
-indent:	  spherical indenter into a 2d solid
+indent:   spherical indenter into a 2d solid
 kim:      use of potentials in Knowledge Base for Interatomic Models (KIM)
 latte:    use of LATTE density-functional tight-binding quantum code
-meam:	  MEAM test for SiC and shear (same as shear examples)
-melt:	  rapid melt of 3d LJ system
+meam:     MEAM test for SiC and shear (same as shear examples)
+melt:     rapid melt of 3d LJ system
 message:  client/server coupling of 2 codes
 micelle:  self-assembly of small lipid-like molecules into 2d bilayers
-min:	  energy minimization of 2d LJ melt
+min:      energy minimization of 2d LJ melt
 mscg:     parameterize a multi-scale coarse-graining (MSCG) model
-msst:	  MSST shock dynamics
+msst:     MSST shock dynamics
 nb3b:     use of nonbonded 3-body harmonic pair style
-neb:	  nudged elastic band (NEB) calculation for barrier finding
-nemd:	  non-equilibrium MD of 2d sheared system
+neb:      nudged elastic band (NEB) calculation for barrier finding
+nemd:     non-equilibrium MD of 2d sheared system
 obstacle: flow around two voids in a 2d channel
 peptide:  dynamics of a small solvated peptide chain (5-mer)
-peri:	  Peridynamic model of cylinder impacted by indenter
+peri:     Peridynamic model of cylinder impacted by indenter
 pour:     pouring of granular particles into a 3d box, then chute flow
 prd:      parallel replica dynamics of vacancy diffusion in bulk Si
 python:   use of PYTHON package to invoke Python code from input script
@@ -107,6 +107,7 @@ srd:      stochastic rotation dynamics (SRD) particles as solvent
 snap:     NVE dynamics for BCC tantalum crystal using SNAP potential
 streitz:  Streitz-Mintmire potential for Al2O3
 tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si
+threebody: regression test input for a variety of manybody potentials
 vashishta: models using the Vashishta potential
 voronoi:  Voronoi tesselation via compute voronoi/atom command
 
@@ -117,9 +118,7 @@ cp ../../src/lmp_mpi .           # copy LAMMPS executable to this dir
 lmp_mpi -in in.indent              # run the problem
 
 Running the simulation produces the files {dump.indent} and
-{log.lammps}.  You can visualize the dump file as follows:
-
-../../tools/xmovie/xmovie -scale dump.indent
+{log.lammps}.
 
 If you uncomment the dump image line(s) in the input script a series
 of JPG images will be produced by the run.  These can be viewed

From d0c6484fb0daf67ecc8c193779a1e77e00363e8a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 20 May 2019 15:15:51 -0400
Subject: [PATCH 175/311] add false positive

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

diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 2d0575ca70..867d3028c6 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -2708,6 +2708,7 @@ Thiaville
 Thibaudeau
 Thijsse
 Thirumalai
+threebody
 thrid
 ThunderX
 thylakoid

From e90eed91209d4daf8e929b03d36aa6b3670810d8 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 20 May 2019 21:48:05 -0600
Subject: [PATCH 176/311] Commit JT 052019 - deleted old doc - renamed new doc
 files

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

diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
deleted file mode 100644
index 69231bb7ee..0000000000
--- a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
+++ /dev/null
@@ -1,15009 +0,0 @@
-comment 1
-comment 2
-Converted by Ganga P Purja Pun using C++ code on Mon Nov  3 10:48:17 2014
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- 0.000000000000000e+00
diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
new file mode 120000
index 0000000000..a93b43f72a
--- /dev/null
+++ b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
@@ -0,0 +1 @@
+../iron/Fe_Mishin2006.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
similarity index 100%
rename from examples/SPIN/dipole_spin/in.spin.iron_ewald
rename to examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
diff --git a/examples/SPIN/dipole_spin/in.spin.iron_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
similarity index 100%
rename from examples/SPIN/dipole_spin/in.spin.iron_pppm
rename to examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
diff --git a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
deleted file mode 120000
index 6a47c9eebe..0000000000
--- a/examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy
+++ /dev/null
@@ -1 +0,0 @@
-../cobalt_fcc/Co_PurjaPun_2012.eam.alloy
\ No newline at end of file
diff --git a/examples/SPIN/pppm_spin/data.2 b/examples/SPIN/pppm_spin/data.2
deleted file mode 100644
index 426e3a9cb4..0000000000
--- a/examples/SPIN/pppm_spin/data.2
+++ /dev/null
@@ -1,13 +0,0 @@
-RANDOM INITIALIZATION FOR STOCKMAYER FLUID
-2     atoms
-1     atom types
-
-     -3.0   3.0  xlo xhi
-     -3.0   3.0  ylo yhi     
-     -3.0   3.0  zlo zhi
-     #30.0 30.0 0.0    xy xz yz
-
-Atoms
-
-1	1	1.73	 0.0	 0.0	 0.0	 0.0	 0.0	 1.0 
-2	1	1.73	 0.0	 2.5	 0.0	 0.0	 0.0	 1.0 
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
deleted file mode 100644
index fa7dba417e..0000000000
--- a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_fit.py
+++ /dev/null
@@ -1,32 +0,0 @@
-#Program fitting the exchange interaction
-#Model curve: Bethe-Slater function
-import numpy as np, pylab, tkinter
-import matplotlib.pyplot as plt
-from scipy.optimize import curve_fit
-from decimal import *
-
-print("Loop begin")
-
-#Definition of the Bethe-Slater function
-def func(x,a,b,c):
-    return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
-
-#Exchange coeff table (data to fit)
-rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True)
-plt.plot(rdata, Jdata, 'b-', label='data')
-
-#Perform the fit
-popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
-plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
-
-#Print the fitted params
-print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
-
-#Ploting the result
-plt.xlabel('r_ij')
-pylab.xlim([0,6.5])
-plt.ylabel('J_ij')
-plt.legend()
-plt.show()
-
-print("Loop end")
diff --git a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
deleted file mode 100644
index 0968fa3edb..0000000000
--- a/examples/SPIN/pppm_spin/exchange_fit_hcp_co/exchange_hcp_co.dat
+++ /dev/null
@@ -1,9 +0,0 @@
-2.25569176882662 73.37931034482759
-2.3817863397548162 47.99999999999999
-2.4518388791593697 34.39080459770115
-2.507880910683012 31.816091954022987
-2.5359019264448337 28.137931034482747
-2.5779334500875657 25.011494252873554
-2.6339754816112086 19.126436781609186
-2.760070052539404 13.241379310344826
-3.5446584938704033 6.068965517241367
diff --git a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole b/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
deleted file mode 100644
index d029d0a97c..0000000000
--- a/examples/SPIN/pppm_spin/in.dipole.pppm_dipole
+++ /dev/null
@@ -1,56 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-#atom_style	charge
-atom_style      hybrid sphere dipole
-processors      * 1 1
-
-lattice		fcc 0.8442
-#region		box block 0 10 0 10 0 10
-region		box block 0 5 0 5 0 5
-create_box	3 box
-create_atoms	1 box
-mass		* 1.0
-
-region		long block 3 6 0 10 0 10
-set             region long type 2
-set             group all dipole/random 98934 0.75
-#set type 1:2    charge 0.0
-
-velocity	all create 1.0 87287
-
-#pair_style	lj/long/coul/long long off 2.5
-#pair_coeff	* * 1.0 1.0 2.5
-#pair_coeff      * 2 1.0 1.0 5.0
-pair_style      lj/cut/dipole/long 3.0
-pair_coeff      * * 0.0 0.0
-
-#kspace_style    pppm/disp 1.0e-4
-#kspace_style    pppm/dipole 1.0e-4
-kspace_style    ewald/dipole 1.0e-4
-#kspace_modify  compute yes gewald 0.1
-
-neighbor	0.3 bin
-neigh_modify	every 2 delay 4 check yes
-
-group		fast type 1
-group		slow type 2
-fix		0 all balance 20 1.0 shift x 5 1.0 &
-                weight group 2 fast 1.0 slow 2.0 weight time 0.66
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type &
-#		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-#thermo		50
-thermo		1
-#run		500
-run		5
diff --git a/examples/SPIN/pppm_spin/in.spin.2 b/examples/SPIN/pppm_spin/in.spin.2
deleted file mode 100644
index 29f3203694..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.2
+++ /dev/null
@@ -1,75 +0,0 @@
-# two magnetic atoms in a 3d box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-#boundary 	p p p
-atom_modify 	map array 
-
-read_data	../examples/SPIN/pppm_spin/data.2
-
-
-mass		1 58.93
-#set 		group all spin/random 31 1.72
-
-#velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	spin/dipolar/cut 4.0
-pair_coeff 	* * long 2.6 
-#pair_style 	hybrid/overlay spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
-#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.1 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/dipolar/long long 8.0
-
-#neighbor 	0.1 bin
-#neigh_modify 	every 10 check yes delay 20
-neighbor	0.3 bin 
-neigh_modify	delay 0
-#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
-
-#kspace_style 	pppm/dipole/spin 1.0e-4
-#kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	compute yes
-#kspace_modify 	compute yes gewald 0.1
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-thermo_style	custom step temp pe ke etotal press
-thermo_modify   format float %20.16g
-thermo		1
-
-#compute		peratom all pe/atom
-#compute		pe all reduce sum c_peratom
-#thermo_style	custom step temp pe c_pe
-
-#compute peratom2 all stress/atom
-#compute peratom2 all stress/atom NULL
-#compute p all reduce sum c_peratom2[1] c_peratom2[2] c_peratom2[3]  c_peratom2[4] c_peratom2[5] c_peratom2[6] 
-#variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
-#variable pxx equal -c_p[1]/vol
-#variable pyy equal -c_p[2]/vol
-#variable pzz equal -c_p[3]/vol
-#variable pxy equal -c_p[4]/vol
-#variable pxz equal -c_p[5]/vol
-#variable pyz equal -c_p[6]/vol
-#thermo_style custom step temp etotal pe c_pe press v_press pxx v_pxx pyy v_pyy pzz v_pzz pxy v_pxy pxz v_pxz pyz v_pyz
-#thermo_style custom step etotal pe press v_press v_pxx v_pyy v_pzz v_pxy v_pxz v_pyz
-#thermo_style custom step temp etotal press v_press
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump		1 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
-#c_outsp[5] c_outsp[6] c_outsp[7]
-#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
-
-#pair_modify compute no
-
-run	 	1
diff --git a/examples/SPIN/pppm_spin/in.spin.cut_comp b/examples/SPIN/pppm_spin/in.spin.cut_comp
deleted file mode 100644
index 373c485c94..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.cut_comp
+++ /dev/null
@@ -1,52 +0,0 @@
-# bcc iron in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-atom_modify 	map array 
-
-lattice 	bcc 2.8665
-region 		box block 0.0 5.0 0.0 5.0 0.0 5.0
-create_box 	1 box
-create_atoms 	1 box
-
-mass		1 58.93
-#set 		group all spin 2.2 0.0 0.0 1.0
-set 		group all spin/random 31 2.2
-
-#pair_style 	spin/dipolar/cut 5.0
-#pair_coeff 	* * long 5.0
-pair_style 	spin/dipolar/long 4.0
-pair_coeff 	* * long 4.0
-
-#neighbor 	0.1 bin
-#neigh_modify 	every 10 check yes delay 20
-neighbor	0.3 bin 
-neigh_modify	delay 0
-#neigh_modify	every 1 delay 10 check yes page 100000000 one 10000000
-
-#kspace_style 	pppm/dipole/spin 1.0e-4
-#kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	compute yes
-#kspace_modify 	compute yes gewald 0.1
-
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-thermo_style	custom step temp pe ke etotal press
-thermo_modify   format float %20.16g
-thermo		50
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump		50 all custom 1 dump.equil id type x y z c_outsp[1] c_outsp[2] c_outsp[3] 
-#c_outsp[5] c_outsp[6] c_outsp[7]
-#dump_modify 1 format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g" scale yes
-
-run	 	10000
diff --git a/examples/SPIN/pppm_spin/in.spin.ewald_spin b/examples/SPIN/pppm_spin/in.spin.ewald_spin
deleted file mode 100644
index 889ed086f8..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.ewald_spin
+++ /dev/null
@@ -1,68 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-#velocity 	all create 100 4928459 rot yes dist gaussian
-
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/long/qsymp 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0
-#pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/long/qsymp long 8.0
-pair_style	spin/dipolar/long 8.0
-pair_coeff 	* * long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-kspace_style 	ewald/dipole/spin 1.0e-4
-#kspace_modify 	mesh 32 32 32
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-#fix 		3 all nve/spin lattice yes
-fix 		3 all nve/spin lattice no
-
-timestep	0.001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_tmag temp v_emag ke pe etotal
-#thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-#run 		20000
-run 		1000
diff --git a/examples/SPIN/pppm_spin/in.spin.pppm_spin b/examples/SPIN/pppm_spin/in.spin.pppm_spin
deleted file mode 100644
index 78dfbb56a0..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.pppm_spin
+++ /dev/null
@@ -1,66 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/long/qsymp 8.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-#pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/exchange exchange 4.0 0.0 1.135028015e-05 1.064568567
-#pair_coeff 	* * spin/dipolar/long/qsymp long 8.0
-pair_coeff 	* * spin/dipolar/long long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-kspace_style 	pppm/dipole/spin 1.0e-4
-kspace_modify 	compute yes
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo_modify   format float %20.16g
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		20000
-#run 		1
diff --git a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut b/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
deleted file mode 100644
index a3ca4288fc..0000000000
--- a/examples/SPIN/pppm_spin/in.spin.spin_dipolar_cut
+++ /dev/null
@@ -1,64 +0,0 @@
-# hcp cobalt in a 3d periodic box
-
-clear 
-units	 	metal
-atom_style 	spin
-
-dimension 	3
-boundary 	p p p
-
-# necessary for the serial algorithm (sametag)
-atom_modify 	map array 
-
-lattice 	hcp 2.5071
-region 		box block 0.0 8.0 0.0 8.0 0.0 8.0
-create_box 	1 box
-create_atoms 	1 box
-
-# setting mass, mag. moments, and interactions for hcp cobalt
-
-mass		1 58.93
-
-set 		group all spin/random 31 1.72
-#set 		group all spin 1.72 0.0 0.0 1.0 
-velocity 	all create 100 4928459 rot yes dist gaussian
-
-pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/dipolar/cut 8.0
-#pair_style 	hybrid/overlay eam/alloy spin/dipolar/cut 8.0
-pair_coeff 	* * eam/alloy ../examples/SPIN/pppm_spin/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff 	* * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
-pair_coeff 	* * spin/dipolar/cut long 8.0
-#pair_style 	spin/dipolar/cut 8.0
-#pair_coeff 	* * long 8.0
-
-neighbor 	0.1 bin
-neigh_modify 	every 10 check yes delay 20
-
-#fix 		1 all precession/spin zeeman 1.0 0.0 0.0 1.0
-fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 0.0 0.0 21
-fix 		3 all nve/spin lattice yes
-#fix 		3 all nve/spin lattice no
-
-timestep	0.0001
-
-
-compute 	out_mag    all compute/spin
-compute 	out_pe     all pe
-compute 	out_ke     all ke
-compute 	out_temp   all temp
-
-variable 	magz      equal c_out_mag[3]
-variable 	magnorm   equal c_out_mag[4]
-variable 	emag      equal c_out_mag[5]
-variable 	tmag      equal c_out_mag[6]
-
-thermo_style    custom step time v_magnorm v_emag temp etotal
-thermo_modify	format float %20.16g
-thermo          10
-
-compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 		100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
-
-run 		20000
-#run 		10

From 82b50706bd6d72b19dffdf880c93578261b1aeac Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Mon, 20 May 2019 22:09:59 -0600
Subject: [PATCH 177/311] Commit2 JT 052019 - some corrections in the examples
 - deleted an old doc files (now redundant)

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

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

From a0bc619550a18566c4a3079b9692508387afb098 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 09:21:55 -0600
Subject: [PATCH 178/311] Need to call atomKK version of sync/modified in
 Kokkos atom_vec styles

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

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

From 95ab0565762f1eee1a3327065fad19aa4df48d18 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:07:41 -0600
Subject: [PATCH 179/311] Add PPPM dipole reference

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

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

From 2fbc4f504d279c9aa76e95eed2b2ea597e22be78 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:16:13 -0600
Subject: [PATCH 180/311] Per-atom virial is not yet supported with pppm/dipole

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

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

From 0ee1daa46dd668da6dbd579c94822813f3e156d2 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:24:24 -0600
Subject: [PATCH 181/311] Add Lenz to false-positive list

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

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

From ed7c09ac8145218ecea252a991d2ea2efb671df8 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 10:30:33 -0600
Subject: [PATCH 182/311] Add missing character

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

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

From 439e7da03f7a67fb0b74788659a81d8a6a6618be Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 21 May 2019 11:47:26 -0600
Subject: [PATCH 183/311] Need auto-sync on for initialization

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

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

From eea67bf3bfce2a36d4079b4741cc82d9f68421f0 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 22 May 2019 08:52:57 -0600
Subject: [PATCH 184/311] Add sync/modify for growing dvector

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

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

From 2ee02cfadd4484833fa32c6a503c0941ce83fb98 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 24 May 2019 11:27:09 -0600
Subject: [PATCH 185/311] Don't reallocate views every time in
 neigh_bond_kokkos

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

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

From e82e1c695a8233905fe2d35babb4b1f13e5a5fe4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 24 May 2019 19:45:48 -0400
Subject: [PATCH 186/311] correct links in package documentation

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

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

From c2a200fe85907d7c4ef85147a702f7c13fde4297 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Sun, 26 May 2019 14:00:21 +0530
Subject: [PATCH 187/311] A function logfreq3(), for logarithmical spacing
 Unlike logfreq(), this also allows for fractional ratios Resolves #1471

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

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

From 97be57be7bafebe04fbad284665a097132631b5a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 26 May 2019 15:53:49 -0600
Subject: [PATCH 188/311] additional topology overflow check for reactions

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

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

From e133c60ff5bfd4e7d356f7fc1af1621a7e1cd4aa Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 26 May 2019 20:28:28 -0600
Subject: [PATCH 189/311] bond/react docs: better English

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

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

From e44c87773862cdf42fbb3e682cb12310f4d70e64 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Tue, 28 May 2019 10:21:29 -0600
Subject: [PATCH 190/311] Add missing tag sync in fix_qeq_reax_kokkos

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

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

From 35be1724e39ffe2877fae7ddee67bbabe17e4214 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Tue, 28 May 2019 15:31:03 -0600
Subject: [PATCH 191/311] Commit JT 052819 - corrected examples in
 examples/SPIN/dipole_spin - modified warning message in
 src/SPIN/pair_spin_dipole_*.cpp

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

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

From e3e5a962b01c03d070f9e749b40837420d49bbd7 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Tue, 28 May 2019 21:40:01 -0600
Subject: [PATCH 192/311] bond/react memory: correctly delete internal groups

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

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

From c8d50c04a4e977cd14eb567e9a25e1cf55c897fe Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 10:12:24 -0400
Subject: [PATCH 193/311] avoid memory leak and initialize class member
 pointers

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

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

From 3b606868272b8cc3d241bbdad0793b47b22a1400 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 29 May 2019 09:43:50 -0600
Subject: [PATCH 194/311] Small tweak to verlet_kokkos

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

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

From b88158fc3bfe46db198ba152027c1de2d66ddc4e Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 29 May 2019 11:16:38 -0600
Subject: [PATCH 195/311] Fix issue in npair_kokkos

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

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

From cb8d89855d937140167f09cb89cad6cf1af4b675 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 13:59:51 -0400
Subject: [PATCH 196/311] remove limitation to hybrid/overlay

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

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

From 12fcf5f5ef1c7053938f54f08fa22e7e2dc89101 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:00:33 -0400
Subject: [PATCH 197/311] properly set up pair style quip for hybrid and
 hybrid/overlay

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

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

From c0cfceb95c1cb8cf889cf607331bf358f36169f6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:03:00 -0400
Subject: [PATCH 198/311] fix off-by-one errors

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

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

From fec2f8f69b565cfee12434e6d33f33f296de95b0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:39:45 -0400
Subject: [PATCH 199/311] update docs for fully supporting hybrid styles

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

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

From 29d36ffec0a2309d6329623ecd4cd673f0c583ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:40:09 -0400
Subject: [PATCH 200/311] error out when not using metal units with QUIP

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

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

From d3cbccff3554a31a9f36f714d76a6de042757d58 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 14:41:33 -0400
Subject: [PATCH 201/311] whitespace cleanup

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

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

From a48f1cbf00c6162770ef5d76689ef001fb4ecea2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 20:07:00 -0400
Subject: [PATCH 202/311] fix spelling error

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

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

From 8dcd6fc48ce94abcc65f889c4cc3c7e8b8cfe284 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 20:13:26 -0400
Subject: [PATCH 203/311] provide alternative to gettimeofday() for MSVC
 compilation

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

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

From 1a5c3c6dcbdf0fc35c13b25a02096e991d19a2e0 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 14:46:07 -0400
Subject: [PATCH 204/311] add check that allows only %f and %g conversions in
 variable format strings

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

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

From 02e7dd571660b12eb79c4a2dc2878ce7ff606364 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 14:52:26 -0400
Subject: [PATCH 205/311] also allow %e in format variables of suffix

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

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

From c903a110fea048b2de3375e550a602565f00a77c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 18:36:09 -0400
Subject: [PATCH 206/311] fix typo

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

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

From 9d51ee17b0d8f82af96e8da6e610e1258c5d8270 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 22:23:50 -0400
Subject: [PATCH 207/311] change the default for gcc 9.x and beyond to not
 enable OpenMP by default even if it is found to be supported

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

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

From 4243af30d7ed4781534730adf11c417ffd9148c1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 30 May 2019 23:54:59 -0400
Subject: [PATCH 208/311] properly store 64-bit integers for next_reneighbor
 into double type buffers for restarts of fixes

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

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

From f73c848ee404be8a704bf247e42b99b14bf8b6d2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 00:31:36 -0400
Subject: [PATCH 209/311] detect and error out when timestep was reset when
 restarting fixes atom/swap, gcmc, or deposit

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

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

From 8b169d97f5fc063081edaec35764412cc97d12a3 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 00:58:10 -0400
Subject: [PATCH 210/311] update documentation for updates to fix restarting

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

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

From 80d906d44571ef3652d4735ae32ac7eca9d3a121 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:27:23 -0600
Subject: [PATCH 211/311] bond/react: update error messages

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

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

From 16a254f6bd89bda076858c6116f1fd50c6cc6de0 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:29:43 -0600
Subject: [PATCH 212/311] Update Errors_messages.txt

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

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

From 311aebf7ff0c5e4272357b3500a2d87fcf88ba31 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Thu, 30 May 2019 23:30:35 -0600
Subject: [PATCH 213/311] Update Errors_warnings.txt

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

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

From 972a7a5c4dced1f697ddaecae90e13102f58210f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 05:44:07 -0400
Subject: [PATCH 214/311] add false positive for spell checking

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

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

From 76900b83252c35d4a55acd87def9b8d280b15f50 Mon Sep 17 00:00:00 2001
From: Adrian Diaz <adriandiaz1117@gmail.com>
Date: Fri, 31 May 2019 11:53:58 -0600
Subject: [PATCH 215/311] avoids the possibility of undefined behavior with
 memcpy having the same source and destination arrays; this is not every
 instance of this issue in the source code

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

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

From 5f657b91842de2b649c3097828085e717ea7198d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 29 May 2019 15:42:28 -0400
Subject: [PATCH 216/311] step version string for next release

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

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

From 68d69955d0bebbf8c6a93501aadbaf0d59dcee20 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 31 May 2019 14:38:12 -0400
Subject: [PATCH 217/311] fix off-by-one error

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

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

From 6175f2dce8937d7155a21b39886d9a1540430e2b Mon Sep 17 00:00:00 2001
From: Steven Strong <sstrong99@users.noreply.github.com>
Date: Fri, 31 May 2019 15:03:04 -0500
Subject: [PATCH 218/311] Fix error in E3B documentation

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

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

From 68eab23cf8e37bd949fa5d05860cf479931afd57 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 1 Jun 2019 16:24:37 -0600
Subject: [PATCH 219/311] bond/react: doc clarification

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

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

From 2e63280f87fab9367b056148d97834d163c7bd06 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 11:54:31 -0600
Subject: [PATCH 220/311] Update fix_bond_react.txt

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

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

From 0ba38aa072b556e19d5c772ea8c3999e08b78bbb Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:05:01 -0600
Subject: [PATCH 221/311] bond/react doc tweak

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

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

From 58a88dff950e668328e5587b7951b7a61483aa10 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:10:43 -0600
Subject: [PATCH 222/311] bond/react doc correction

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

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

From 983f3adbb4fe56a55a6f454899286547feb5b338 Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 2 Jun 2019 12:35:38 -0600
Subject: [PATCH 223/311] bond/react doc final touches

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

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

From d0286b3de1126aaad678c3c9780e28c88c1884d2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 20:19:17 -0400
Subject: [PATCH 224/311] remove mention of USER-CUDA package and fix typo

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

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

From 674e3975a8e3227ce60ac1d5894a727e0483199d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 21:41:28 -0400
Subject: [PATCH 225/311] add section to the Commands chapter listing and
 explaining removed packages and styles

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

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

From 5f79a9ef805003abb21a645fbc97ad3b6396f21d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 2 Jun 2019 21:51:06 -0400
Subject: [PATCH 226/311] mention dummy commands with error messages that have
 been added instead of removed commands

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

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

From a98162694811396c2a02f652056b644a51c88547 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 09:01:22 -0400
Subject: [PATCH 227/311] mention restart2data as removed feature as well

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

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

From c76b79f02141f9329caeeecf0b3a5ce84ec216bf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:36:28 -0400
Subject: [PATCH 228/311] chance test for OpenMP default setting to be
 compatible with CMake 2.8.x

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

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

From 5d96ecff254fff90fc9fbdb8afd0dc418e1ad99d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:44:40 -0400
Subject: [PATCH 229/311] fix typo

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

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

From 021f0c1fc601549fba5c6db34d03593d4fa6becc Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 19:50:48 -0400
Subject: [PATCH 230/311] use consistent variable evaluation in if()

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

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

From 960a975e2a6c2125215b4945bc7abb1163a29e91 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Mon, 3 Jun 2019 19:50:40 -0600
Subject: [PATCH 231/311] Added compact arrays, removed unused openmp stuff

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

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

From 0b13fbe733e853b1e79d013d5b89b4167cfa2e38 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 22:47:44 -0400
Subject: [PATCH 232/311] step version number for stable release

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

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

From 272c5363265dbcb890f02206ed9ab2f06228c566 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 3 Jun 2019 22:52:40 -0400
Subject: [PATCH 233/311] use 3 letters for month only

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

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

From 708052dc810a245c72d7c7312c12bfe712faa6fa Mon Sep 17 00:00:00 2001
From: Kamesh AK <a.k.kamesh001@gmail.com>
Date: Tue, 4 Jun 2019 14:22:43 -0700
Subject: [PATCH 234/311] reaxc/qeq optimization - using kokkos hierarchical
 parallelism

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

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

From 92f078cfffffc15734e86b519fb46ba7aa2dba22 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 4 Jun 2019 22:29:25 -0400
Subject: [PATCH 235/311] nicer typesetting of "none, zero, hybrid" potential
 styles in commands lists

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

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

From 8e43a459255acd619da4ef92d5a40a0db5c92f61 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 01:10:44 -0400
Subject: [PATCH 236/311] Detect and error out on invalid kspace mesh settings.
 make coulomb and dispersion settings consistent

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

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

From e9b4ab7363411960a199669291a88fc2d7dbb87a Mon Sep 17 00:00:00 2001
From: mkanski <michal.kanski@live.com>
Date: Wed, 5 Jun 2019 16:12:24 +0200
Subject: [PATCH 237/311] Fixed potential file parsing when NULL or only some
 elements are used.

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

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

From 2ebc40deb3cb23a061197c1019f83d12ba5420d6 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@lanl.gov>
Date: Wed, 5 Jun 2019 11:13:48 -0600
Subject: [PATCH 238/311] cmake: check for immintrin.h

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

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

From 34dca6dc7949750692b67b85b2728c9eeaad0eb9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 14:32:02 -0400
Subject: [PATCH 239/311] advance warning message about collecting styles and
 packages info to an earlier slot in the process

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

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

From e549f911f7b0aab04c8fb97199dd2890148e68bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 14:36:08 -0400
Subject: [PATCH 240/311] turn off variable tracking through turning off
 optimization for GCC 4.4 and later

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

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

From 40a2f275c2aec8ff3585952f51e6b356fb1bc81c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jun 2019 17:11:53 -0400
Subject: [PATCH 241/311] Fix a few more issues resulting from "nelements !=
 atom->types"

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

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

From f7026491f19a9ac2f2b6dd700b2b9671f0f24a93 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Thu, 6 Jun 2019 09:59:41 -0600
Subject: [PATCH 242/311] Code reformat

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

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

From e2391edce6fb2e6f79eef4466b2511bf3e9f2bab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 14:44:28 -0400
Subject: [PATCH 243/311] turn off only variable tracking and make people wait
 again

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

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

From fde7e2de3cf4399de5189f7ca45b2ec8d6da55d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 15:08:26 -0400
Subject: [PATCH 244/311] switch to use alternate flag

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

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

From 56e3b1d1f4db4512f2edd8a3f971b5dc53b14bad Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 20:22:08 -0400
Subject: [PATCH 245/311] remove dead code

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

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

From b53df3dd63bf98e7e0022d9bdfac82c14fbc8306 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 6 Jun 2019 20:37:17 -0400
Subject: [PATCH 246/311] disable optimization on functions building factories
 for many entries

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

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

From 61e9dc4c8d7c590c0498d49c2736ed1a845bb647 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 7 Jun 2019 07:14:57 -0400
Subject: [PATCH 247/311] more accurate checking for styles using
 utils::strmatch() instead of strcmp() or strncmp()

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

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

From 8fed39d7262ff79fc8086cb1dac26d359217e4b6 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:16:01 -0400
Subject: [PATCH 248/311] Move CMake documentation build section into its own
 file

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

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

From a7c02e699efcda4136c65c780e4b82f0c0c10732 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:18:49 -0400
Subject: [PATCH 249/311] Move CMake utilities into LAMMPSUtils.cmake

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

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

From afab5ef30307afc264f390473b62b9b5b4669943 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 7 Jun 2019 12:24:35 -0400
Subject: [PATCH 250/311] Move CMake part on coverage into its own file

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

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

From 4941f11ad4ab09748522ef6cba9d10c13600b976 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 15:37:49 -0600
Subject: [PATCH 251/311] Remove unused tag

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

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

From bd237a05b815721f21516441aaed229cef4c4c37 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 15:46:04 -0600
Subject: [PATCH 252/311] Tweak scalar view allocation

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

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

From 73fa8d405577ed9ad3d88f5951015d1ed62864ea Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:30:02 -0600
Subject: [PATCH 253/311] Rename Kokkos variables

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

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

From 85999fc4a7a8060b974e93b54486e60110ad2baa Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:31:31 -0600
Subject: [PATCH 254/311] Restore original compute_h in fix_qeq_reax_kokkos

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

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

From 9e3dc26599471ce9eae4a92a8207d1db540f1dd0 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 16:40:29 -0600
Subject: [PATCH 255/311] Fix name in pair_exp6_rx_kokkos

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

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

From 31dc5dbb51ed84610fd38a6e7a3c4a7441eba39c Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Fri, 7 Jun 2019 17:00:05 -0600
Subject: [PATCH 256/311] Fix variable type

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

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

From 239dfe163ccbaa8bb7c46a05b86d5e86de4d0e50 Mon Sep 17 00:00:00 2001
From: "Vishnu V. Krishnan" <vishnugb@gmail.com>
Date: Sat, 8 Jun 2019 17:11:20 +0530
Subject: [PATCH 257/311] Simplify vim-files Resolves #1500

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

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

From 0908bd7aaf1a5e8142affdc40a6735352f8a3bf9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:18:20 -0400
Subject: [PATCH 258/311] Move code coverage and testing into their own files

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

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

From ca1445788ef2cb559f65173267f64475f85b3cdd Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:23:23 -0400
Subject: [PATCH 259/311] Move CMake configuration of VORONOI package into its
 own file

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

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

From 99a8d3c2edba936455069189f53e22bf7ea957bb Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:35:25 -0400
Subject: [PATCH 260/311] Create CMake files for several packages

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

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

From ae59ffe83eb253eb62e669873d2d8f05ea56fda6 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 03:54:52 -0400
Subject: [PATCH 261/311] Move more CMake configurations to own files

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

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

From e788d326781bec8e6fac44596a4fce87c3c9f11e Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 04:02:08 -0400
Subject: [PATCH 262/311] Move autogen check into utility function

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

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

From 203c6d122b413758efd07854814b4fce7fd74def Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 21:37:34 -0400
Subject: [PATCH 263/311] Move KSPACE CMake configuration into its own file

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

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

From 4ecd81f81bc2297469f62b318fe1c5c087ce53a9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 21:48:05 -0400
Subject: [PATCH 264/311] Move CMake configuration of PYTHON package into its
 own file

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

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

From 4ac100fe6958802e4e5fdb9c6badc435a37d682f Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:05:53 -0400
Subject: [PATCH 265/311] Define additional LAMMPS_*_DIRS to remove relative
 paths later

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

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

From 591e6836fd6b6fba87b1c6255a155ebe4a92c442 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:24:59 -0400
Subject: [PATCH 266/311] Move CMake configuration for USER-H5MD into its own
 file

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

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

From b368b11d604ead99fa3ab9a129402a8d7381470f Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Sun, 9 Jun 2019 22:31:56 -0400
Subject: [PATCH 267/311] Move ShowHelp test into Testing.cmake

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

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

From fa764721355611257119b59f505ff00708b8c0a9 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Mon, 10 Jun 2019 15:48:53 -0600
Subject: [PATCH 268/311] Add Kamesh as contributing author to
 fix_qeq_reax_kokkos

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

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

From 72b295d7f48538f310b658b63497904a0659a082 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 18:21:17 -0400
Subject: [PATCH 269/311] add support for internal style variables to info
 command

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

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

From 3e2f3a80583494420eda14e4ce178f5b71695e60 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 10 Jun 2019 18:22:04 -0400
Subject: [PATCH 270/311] avoid a case of mixing malloc()/free() with
 new/delete

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

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

From 7f4c611e2148387acedb58b2f7767cf54c936b14 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 06:51:03 -0400
Subject: [PATCH 271/311] must use C++ compiler to check for include files

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

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

From 4cee333c07acecc6ac25aaa30fd06bedb85522c5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 07:12:39 -0400
Subject: [PATCH 272/311] need to use C++ compiler when checking for includes

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

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

From 3d5db63381117c65cb581920a11654a1682c4365 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 10:36:04 -0400
Subject: [PATCH 273/311] minor cleanup

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

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

From fd55d7d367a2063d67d082c250232d5d468fe78e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 11:15:04 -0400
Subject: [PATCH 274/311] update list of known LAMMPS keywords

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

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

From dbafb92dd5202571be499acbe306f50cb18ff8e2 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 14:02:41 -0400
Subject: [PATCH 275/311] cmake minor cleanup and removal of redundant code and
 empty lines

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

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

From 4fbf96a353a10f97798b607fb3aae8297a7e1626 Mon Sep 17 00:00:00 2001
From: sniblett402 <sniblett402@users.noreply.github.com>
Date: Tue, 11 Jun 2019 13:48:01 -0700
Subject: [PATCH 276/311] Bugfix for bond_style table with MPI

Summary

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

Author(s)

Sam Niblett, LBNL

Licensing

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

Backward Compatibility

No impact

Implementation Notes

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

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

From 400751f30f71b181e7ca1e38f4a3424459965911 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 11 Jun 2019 19:09:23 -0400
Subject: [PATCH 277/311] remove redundant call to broadcast r0

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

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

From 0559e155f23330999239847396384115fc698311 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 11 Jun 2019 18:24:02 -0600
Subject: [PATCH 278/311] Implemented lists instead of multidim arrays

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

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

From 7a33d1e328d71e339a709f7eb89da09348db2d73 Mon Sep 17 00:00:00 2001
From: Stan Moore <stamoor@sandia.gov>
Date: Wed, 12 Jun 2019 11:36:42 -0600
Subject: [PATCH 279/311] Code cleanup

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

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

From a973700295d264b09503728f805d451c054470da Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 16:42:28 -0600
Subject: [PATCH 280/311] Completed back-porting of Zombie SNAP improvements,
 particularly noteworthy is reduction in memory footprint, elimination of most
 multidimensional arrays, elimination of diagonal_style, elimination of Z
 array in force calculation.

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

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

From 3f523ea906a417232a7be1e8d64778fef41041d0 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:02:59 -0600
Subject: [PATCH 281/311] Not part of this pull request

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

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

From f8e257d21967470b0e4c6e47bd3830a3192e871a Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:04:05 -0600
Subject: [PATCH 282/311] Not part of this pull request

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

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

From be5d3d6a19345a7378e2df0eaea3b7ad6e1ac660 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:04:22 -0600
Subject: [PATCH 283/311] Not part of this pull request

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

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

From c5c03230cb2a1a8649f902b2dce0983c5a309565 Mon Sep 17 00:00:00 2001
From: athomps <athomps@sandia.gov>
Date: Wed, 12 Jun 2019 17:05:47 -0600
Subject: [PATCH 284/311] Not part of this pull request

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

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

From 65b87fa2781c5f7dd9a4599193c026d8b37825ae Mon Sep 17 00:00:00 2001
From: "Aidan P. Thompson" <athomps@chama-login6.sandia.gov>
Date: Thu, 13 Jun 2019 09:54:56 -0600
Subject: [PATCH 285/311] Updated SNAP in KOKKOS package so it compiles and
 runs

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

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

From 67a1a63f5fec8a68f460e07d0c4768838cf83ce2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 10:10:37 -0600
Subject: [PATCH 286/311] Removed old text

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

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

From 5fb505ca8cbb7f0a8be96ae400eff1a0802eff98 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 10:24:18 -0600
Subject: [PATCH 287/311] Fixed typo

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

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

From c1550ba29be413c47472974c1caddd3c64f4da66 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Thu, 13 Jun 2019 22:23:01 +0200
Subject: [PATCH 288/311] implementation of inner/middle/outer for lj/class2

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

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

From 4d7d3a5d530c7b847dd08ca62aa7d091a94e6139 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Thu, 13 Jun 2019 15:56:18 -0600
Subject: [PATCH 289/311] Switched algorithm for compute_yi to one based on
 zlist ordering

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

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

From e7116c8680934943ee8b8f513b70357a3e3a105c Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 14 Jun 2019 09:04:03 +0200
Subject: [PATCH 290/311] Update pair_class2.txt

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

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

From 43e3c1520b21578be3501bf6a168f552ed58af56 Mon Sep 17 00:00:00 2001
From: Evangelos Voyiatzis <evoyiatzis@gmail.com>
Date: Fri, 14 Jun 2019 11:50:56 +0200
Subject: [PATCH 291/311] cleaning pair_lj_class2.h of windows line endings

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

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

From ac57b41b4dd478c1354c7999641ee9d282ccbf75 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jun 2019 07:13:06 -0400
Subject: [PATCH 292/311] fix line endings and missing EOL at end

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

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

From e73b34a5b1fe9937b87e58b62dd20500d6a87a3e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jun 2019 15:46:28 -0400
Subject: [PATCH 293/311] do not run tally callback setup multiple times per
 time step

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

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

From 98d9a9a4d2ae8f2cb78ebb069b299f9d3f152e12 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 16 Jun 2019 16:09:32 +0100
Subject: [PATCH 294/311] Added call to PLUMED with setStopFlag so that PLUMED
 can stop LAMMPS if it needs to.  This would be needed if you were computing
 committors for example

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

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

From 75e2981bda5b424287bf2a1873f66ffea2151cea Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 16 Jun 2019 17:52:20 +0100
Subject: [PATCH 295/311] Using force_timeout call instead of throwing error
 for plumed stop

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

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

From 4178c5167bac70bd89e4d6ae6d38dee3216ea24a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sun, 16 Jun 2019 14:47:07 -0600
Subject: [PATCH 296/311] clarify template error/warning message

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

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

From fd93c27dcb2ddb01f86c03b2ea13e344e2e29585 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:35:30 -0400
Subject: [PATCH 297/311] make valgrind happy by fully initializing line buffer
 for thermo output

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

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

From 4c0cd0a019d4dbd0e8367cb02b3530ad97ace525 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:36:03 -0400
Subject: [PATCH 298/311] remove memory leak by freeing custom MPI data types

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

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

From 92615bda3aa3e02f525648fb155684a433cc8a8e Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:38:11 -0400
Subject: [PATCH 299/311] update kolmogorov/crespi/full example input for
 recent change in REBO

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

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

From b1458ceebfe3c15fb827b20e9b81c179b0875b8f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 07:42:18 -0400
Subject: [PATCH 300/311] fix typo

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

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

From 5fc3081a55eb0555a3bab32b11ea178f04616645 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 14:23:30 -0400
Subject: [PATCH 301/311] make building tools (msi2lmp, chain.x) an option,
 which is off by default

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

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

From f4f4a7c85013b037947e9617e237f5a67c757273 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 14:24:51 -0400
Subject: [PATCH 302/311] adapt for Ninja build tool, which cannot handle
 sub-builds and fortran

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

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

From e9666f585f1924142e2c044c53d765806d35076d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 15:46:54 -0400
Subject: [PATCH 303/311] update log files for kolmogorov/crespi/full potential

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

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

From 995b6b31a240a3f1315c4641764727c53858afdd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 17 Jun 2019 16:05:54 -0400
Subject: [PATCH 304/311] flag a couple more packages that contain sub-builds
 of downloaded code

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

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

From 81cdce9b04fe4d50fe2d568baed3afccb40da2d1 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 00:14:48 -0400
Subject: [PATCH 305/311] flag and document that USER-TALLY computes are not
 compatible with dynamic groups

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

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

From 961dcfc2619d8d3b5ebc3a4e9b424e776d239e81 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 11:50:06 -0400
Subject: [PATCH 306/311] mention alternate build environment generators for
 cmake

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

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

From d98c105d3433655fc4f0e6aeb0085f71e3f49668 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 11:52:09 -0400
Subject: [PATCH 307/311] step version string to 18 June 2019

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

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

From 98fbaef406c77e138733419e54a7834ce6fcf89f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Tue, 18 Jun 2019 15:00:27 -0400
Subject: [PATCH 308/311] workaround for ICE issue with gcc 4.8.x

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

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

From c9fc83ef6fefbbb5dd8b94de535fe820750b1dca Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Thu, 20 Jun 2019 08:16:20 -0600
Subject: [PATCH 309/311] Move two non-equation images from Eqs folder to JPG
 folder

---
 doc/src/{Eqs => JPG}/dreiding_hbond.jpg | Bin
 doc/src/{Eqs => JPG}/umbrella.jpg       | Bin
 doc/src/improper_fourier.txt            |   2 +-
 doc/src/improper_inversion_harmonic.txt |   2 +-
 doc/src/improper_umbrella.txt           |   2 +-
 doc/src/pair_hbond_dreiding.txt         |   2 +-
 6 files changed, 4 insertions(+), 4 deletions(-)
 rename doc/src/{Eqs => JPG}/dreiding_hbond.jpg (100%)
 rename doc/src/{Eqs => JPG}/umbrella.jpg (100%)

diff --git a/doc/src/Eqs/dreiding_hbond.jpg b/doc/src/JPG/dreiding_hbond.jpg
similarity index 100%
rename from doc/src/Eqs/dreiding_hbond.jpg
rename to doc/src/JPG/dreiding_hbond.jpg
diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/JPG/umbrella.jpg
similarity index 100%
rename from doc/src/Eqs/umbrella.jpg
rename to doc/src/JPG/umbrella.jpg
diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt
index 8b2021dccd..1b569b3894 100644
--- a/doc/src/improper_fourier.txt
+++ b/doc/src/improper_fourier.txt
@@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential:
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
 
diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt
index 857eaecc5f..bf114daeb0 100644
--- a/doc/src/improper_inversion_harmonic.txt
+++ b/doc/src/improper_inversion_harmonic.txt
@@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for
 all three axis-plane combinations centered around the atom I.  For
 the IL axis and the IJK plane omega looks as follows:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 Note that the {inversion/harmonic} angle term evaluation differs to
 the "improper_umbrella"_improper_umbrella.html due to the cyclic
diff --git a/doc/src/improper_umbrella.txt b/doc/src/improper_umbrella.txt
index 6c29ec7ac5..9fe6ac07e1 100644
--- a/doc/src/improper_umbrella.txt
+++ b/doc/src/improper_umbrella.txt
@@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the
 where K is the force constant and omega is the angle between the IL
 axis and the IJK plane:
 
-:c,image(Eqs/umbrella.jpg)
+:c,image(JPG/umbrella.jpg)
 
 If omega0 = 0 the potential term has a minimum for the planar
 structure.  Otherwise it has two minima at +/- omega0, with a barrier
diff --git a/doc/src/pair_hbond_dreiding.txt b/doc/src/pair_hbond_dreiding.txt
index 9dd0bed87f..ec470f601f 100644
--- a/doc/src/pair_hbond_dreiding.txt
+++ b/doc/src/pair_hbond_dreiding.txt
@@ -46,7 +46,7 @@ Here, {r} is the radial distance between the donor (D) and acceptor
 (A) atoms and {theta} is the bond angle between the acceptor, the
 hydrogen (H) and the donor atoms:
 
-:c,image(Eqs/dreiding_hbond.jpg)
+:c,image(JPG/dreiding_hbond.jpg)
 
 These 3-body interactions can be defined for pairs of acceptor and
 donor atoms, based on atom types.  For each donor/acceptor atom pair,

From bc224bc66ed6e9fdf5a90ea7c2120600c31cbb18 Mon Sep 17 00:00:00 2001
From: Anne Gunn <agunn@sherprog.com>
Date: Thu, 20 Jun 2019 09:15:40 -0600
Subject: [PATCH 310/311] Eliminate a doc build warning. pair_spin_dipole.txt
 was recently edited. Much content was removed and it no longer contained any
 internal reference links. But it still had a link anchor at the bottom. This
 was generating a build warning. I've removed the unused link anchor and an
 unneeded line separator.

---
 doc/src/pair_spin_dipole.txt | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt
index 2f27f91d08..0d6471e07f 100644
--- a/doc/src/pair_spin_dipole.txt
+++ b/doc/src/pair_spin_dipole.txt
@@ -81,9 +81,3 @@ currently supported.
 "fix nve/spin"_fix_nve_spin.html
 
 [Default:] none
-
-:line
-
-:link(Allen2)
-[(Allen)] Allen and Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.

From c460d05bc628de96374bdbcf9ae81dabb0c15ac2 Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Fri, 21 Jun 2019 00:26:44 -0600
Subject: [PATCH 311/311] Added NULL initialization for snaptr

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

diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 6eb05f85a4..f9ba8922a0 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -52,6 +52,7 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   beta_max = 0;
   beta = NULL;
   bispectrum = NULL;
+  snaptr = NULL;
 }
 
 /* ---------------------------------------------------------------------- */